*HEADER TOXIN 16-JAN-11 SMS20128 *TITLE SOLUTION STRUCTURE OF CONOTOXIN QC16A *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: CONOTOXIN QC16A; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 OTHER_DETAILS: SYNTHETIC PEPTIDE *KEYWDS TOXIN *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR J.HONG, D.LIN Assignment w1 w2 Data Height C2H-D1HA 8.794 4.353 200013 C2H-HA 8.794 5.110 428238 C2H-HB1 8.794 3.017 145564 C2H-HB2 8.793 2.684 58930 C2H-C10HB2 8.793 2.885 38386 Q3H-HG# 8.793 1.958 31478 C5H-P4HA 8.521 4.588 457359 C5H-P4HD1 8.531 3.861 57078 C5H-HB2 8.517 3.117 40267 C5H-G6H 8.521 8.966 60906 C5H-C10H 8.520 7.999 53042 G6H-C5H 8.966 8.528 60740 G6H-C5HA 8.970 4.940 382761 G6H-C5HB1 8.968 3.361 17631 G6H-HA1 8.971 3.945 -22246 G6H-HA2 8.971 3.624 583624 G6H-C10HB1 8.966 3.007 21601 H7H-G6HA1 8.944 3.940 196509 H7H-G6HA2 8.934 3.631 49005 H7H-HB2 8.940 3.114 72774 H7H-C10H 8.937 7.999 128069 N8H-P4HA 9.179 4.590 13807 N8H-C5H 9.175 8.530 36852 N8H-HB# 9.176 3.060 81847 N8H-V9HA 9.177 4.400 357181 N8H-C11H 9.171 8.652 38055 V9H-N8HA 8.551 5.031 146288 V9H-HB 8.551 1.877 74859 V9H-C10HB1 8.550 3.021 181356 V9H-C10HB2 8.548 2.887 32526 C10H-G6HA1 8.000 3.944 17975 C10H-H7H 8.000 8.937 151752 C10H-H7HB1 8.003 3.416 15882 C10H-H7HB2 8.001 3.116 29752 C10H-HB1 8.000 3.013 26058 C10H-HB2 7.999 2.881 67559 C11H-N8H 8.659 9.175 20362 C11H-V9HG# 8.691 0.845 22820 C11H-C10HA 8.654 5.028 392503 C11H-C10HB1 8.654 3.021 142527 C11H-HB1 8.650 3.189 32069 Assignment w1 w2 Data Height C2HA-Q3HA 5.144 4.864 C2HB1-HB2 3.031 2.702 1350827 C2HB2-HA 2.705 5.136 209452 C2HB2-HB1 2.710 3.031 1545471 C2HB2-V9HG# 2.710 0.856 160765 Q3HA-P4HD1 4.910 3.862 595700 Q3HA-P4HD2 4.909 3.720 235076 P4HA-HB1 4.610 2.418 394822 P4HA-HG1 4.610 2.000 87539 P4HA-V9HA 4.610 4.420 290465 P4HB1-HA 2.420 4.610 156917 P4HB1-HG2 2.417 1.979 425967 P4HB2-HD1 2.174 3.862 130954 P4HB2-HD2 2.171 3.719 231160 P4HD1-Q3HA 3.861 4.905 343163 P4HD1-HB2 3.859 2.176 P4HD1-HD2 3.857 3.723 1092136 P4HD1-HG1 3.863 2.012 256316 P4HD2-Q3HA 3.726 4.904 118284 P4HD2-HB2 3.728 2.179 309040 P4HD2-HD1 3.728 3.859 1038797 P4HD2-HG2 3.725 1.972 183300 P4HG1-HA 1.991 4.609 45604 P4HG1-HB1 1.982 2.410 495734 P4HG1-HB2 1.991 2.167 907004 P4HG1-HD1 2.022 3.866 164596 P4HG2-HD2 1.981 3.717 157814 C5HA-HB1 4.952 3.373 502731 C5HA-HB2 4.952 3.130 821984 C5HA-C11HA 4.947 4.760 197012 C5HB1-HA 3.384 4.951 217816 C5HB1-HB2 3.363 3.132 3425743 C5HB2-HA 3.142 4.952 333533 C5HB2-HB1 3.140 3.372 2632481 G6HA1-HA2 3.954 3.631 -735126 G6HA2-HA1 3.630 3.956 -707222 H7HB1-HB2 3.426 3.138 1581997 H7HB2-HB1 3.137 3.425 1597812 H7HD1-HE1 6.988 7.675 237029 H7HE1-HD1 7.677 6.988 230124 V9HA-HB 4.418 1.888 218678 V9HA-HG# 4.414 0.859 124276 V9HB-HA 1.893 4.422 75501 C10HA-C11HA 5.049 4.762 C11HB1-HB2 3.199 3.039 2679008 C11HB2-HB1 3.037 3.204 2005372 !phi constraint of C5 assign (resid 4 and name c) (resid 5 and name n) (resid 5 and name ca) (resid 5 and name c) 1.0 -120 30 2 !phi constraint of G6 assign (resid 4 and name c) (resid 5 and name n) (resid 5 and name ca) (resid 5 and name c) 1.0 -120 30 2 !phi constraint of H7 assign (resid 4 and name c) (resid 5 and name n) (resid 5 and name ca) (resid 5 and name c) 1.0 -120 30 2 !phi constraint of N8 assign (resid 4 and name c) (resid 5 and name n) (resid 5 and name ca) (resid 5 and name c) 1.0 -120 30 2 !phi constraint of V9 assign (resid 4 and name c) (resid 5 and name n) (resid 5 and name ca) (resid 5 and name c) 1.0 -120 30 2 !phi constraint of C11 assign (resid 4 and name c) (resid 5 and name n) (resid 5 and name ca) (resid 5 and name c) 1.0 -120 30 2 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ASP 1 H1 ASP 1 7.148 0.666 -3.423 2 H2 ASP 1 H2 ASP 1 8.474 1.656 -3.803 3 H3 ASP 1 H3 ASP 1 7.434 2.085 -2.535 4 HA ASP 1 HA ASP 1 9.243 -0.257 -2.629 5 HB2 ASP 1 HB3 ASP 1 10.463 0.848 -0.858 6 HB3 ASP 1 HB2 ASP 1 10.316 1.960 -2.217 7 H CYS 2 H CYS 2 6.538 1.353 -1.069 8 HA CYS 2 HA CYS 2 6.556 -0.572 1.114 9 HB2 CYS 2 HB3 CYS 2 6.001 1.908 1.390 10 HB3 CYS 2 HB2 CYS 2 4.474 1.550 0.590 11 H GLN 3 H GLN 3 4.695 -1.875 1.587 12 HA GLN 3 HA GLN 3 3.801 -3.242 -0.772 13 HB2 GLN 3 HB3 GLN 3 3.181 -3.686 2.151 14 HB3 GLN 3 HB2 GLN 3 2.698 -4.762 0.850 15 HG2 GLN 3 HG3 GLN 3 5.025 -5.202 0.316 16 HG3 GLN 3 HG2 GLN 3 5.535 -4.082 1.580 17 HE21 GLN 3 HE22 GLN 3 5.337 -4.684 3.729 18 HE22 GLN 3 HE21 GLN 3 5.035 -6.324 4.216 19 HA PRO 4 HA PRO 4 -0.075 -1.025 -1.333 20 HB2 PRO 4 HB2 PRO 4 -0.529 -3.563 -2.839 21 HB3 PRO 4 HB3 PRO 4 -0.834 -1.897 -3.340 22 HG2 PRO 4 HG3 PRO 4 1.250 -3.172 -4.297 23 HG3 PRO 4 HG2 PRO 4 1.416 -1.499 -3.743 24 HD2 PRO 4 HD3 PRO 4 2.208 -4.030 -2.349 25 HD3 PRO 4 HD2 PRO 4 3.107 -2.503 -2.492 26 H CYS 5 H CYS 5 -1.684 -1.097 0.120 27 HA CYS 5 HA CYS 5 -1.938 -3.479 1.761 28 HB2 CYS 5 HB3 CYS 5 -3.224 -2.046 3.262 29 HB3 CYS 5 HB2 CYS 5 -1.654 -1.356 2.877 30 H GLY 6 H GLY 6 -3.657 -1.939 -0.778 31 HA2 GLY 6 HA3 GLY 6 -5.476 -3.613 -1.540 32 HA3 GLY 6 HA2 GLY 6 -6.163 -3.240 0.035 33 H HIS 7 H HIS 7 -5.704 -0.523 0.211 34 HA HIS 7 HA HIS 7 -7.824 0.384 -1.531 35 HB2 HIS 7 HB3 HIS 7 -6.308 1.747 0.696 36 HB3 HIS 7 HB2 HIS 7 -7.535 2.565 -0.268 37 HD1 HIS 7 HD1 HIS 7 -7.575 1.717 2.903 38 HD2 HIS 7 HD2 HIS 7 -9.726 0.049 -0.246 39 HE1 HIS 7 HE1 HIS 7 -9.583 0.622 3.951 40 HE2 HIS 7 HE2 HIS 7 -10.822 -0.463 2.043 41 H ASN 8 H ASN 8 -4.395 0.903 -1.157 42 HA ASN 8 HA ASN 8 -3.982 1.466 -3.869 43 HB2 ASN 8 HB3 ASN 8 -4.997 3.661 -3.244 44 HB3 ASN 8 HB2 ASN 8 -3.716 3.886 -2.062 45 HD21 ASN 8 HD22 ASN 8 -4.494 5.439 -4.445 46 HD22 ASN 8 HD21 ASN 8 -3.045 5.574 -5.389 47 H VAL 9 H VAL 9 -2.567 2.785 -0.890 48 HA VAL 9 HA VAL 9 -0.578 0.782 -0.667 49 HB VAL 9 HB VAL 9 0.338 1.907 -2.642 50 HG11 VAL 9 HG11 VAL 9 1.250 4.181 -2.498 51 HG12 VAL 9 HG12 VAL 9 0.523 4.358 -0.900 52 HG13 VAL 9 HG13 VAL 9 -0.505 4.147 -2.318 53 HG21 VAL 9 HG21 VAL 9 2.619 2.294 -1.791 54 HG22 VAL 9 HG22 VAL 9 1.884 0.828 -1.135 55 HG23 VAL 9 HG23 VAL 9 1.987 2.286 -0.144 56 H CYS 10 H CYS 10 -2.375 1.643 1.095 57 HA CYS 10 HA CYS 10 -1.408 3.774 2.753 58 HB2 CYS 10 HB3 CYS 10 -3.221 3.227 4.219 59 HB3 CYS 10 HB2 CYS 10 -3.812 3.062 2.571 60 H CYS 11 H CYS 11 -0.812 0.425 2.457 61 HA CYS 11 HA CYS 11 0.529 -1.056 3.503 62 HB2 CYS 11 HB3 CYS 11 1.774 1.372 4.819 63 HB3 CYS 11 HB2 CYS 11 2.505 -0.220 4.636 Start of MODEL 2 1 H1 ASP 1 H1 ASP 1 9.696 2.795 -1.655 2 H2 ASP 1 H2 ASP 1 10.281 2.102 -3.085 3 H3 ASP 1 H3 ASP 1 10.559 1.338 -1.597 4 HA ASP 1 HA ASP 1 7.903 1.758 -2.837 5 HB2 ASP 1 HB3 ASP 1 9.678 -0.674 -2.650 6 HB3 ASP 1 HB2 ASP 1 7.949 -0.788 -2.962 7 H CYS 2 H CYS 2 6.187 0.722 -1.735 8 HA CYS 2 HA CYS 2 6.753 -0.123 1.018 9 HB2 CYS 2 HB3 CYS 2 5.960 2.306 0.887 10 HB3 CYS 2 HB2 CYS 2 4.417 1.667 0.338 11 H GLN 3 H GLN 3 3.993 -0.529 1.681 12 HA GLN 3 HA GLN 3 3.643 -2.970 0.087 13 HB2 GLN 3 HB3 GLN 3 4.075 -3.268 2.492 14 HB3 GLN 3 HB2 GLN 3 2.649 -2.306 2.865 15 HG2 GLN 3 HG3 GLN 3 2.165 -4.658 3.102 16 HG3 GLN 3 HG2 GLN 3 1.246 -3.978 1.760 17 HE21 GLN 3 HE22 GLN 3 0.971 -5.933 0.754 18 HE22 GLN 3 HE21 GLN 3 2.268 -6.791 -0.011 19 HA PRO 4 HA PRO 4 -0.285 -1.304 -1.502 20 HB2 PRO 4 HB2 PRO 4 -0.208 -4.108 -2.514 21 HB3 PRO 4 HB3 PRO 4 -0.605 -2.619 -3.377 22 HG2 PRO 4 HG3 PRO 4 1.721 -3.767 -3.790 23 HG3 PRO 4 HG2 PRO 4 1.628 -2.012 -3.565 24 HD2 PRO 4 HD3 PRO 4 2.424 -4.113 -1.577 25 HD3 PRO 4 HD2 PRO 4 3.225 -2.568 -1.945 26 H CYS 5 H CYS 5 -1.649 -1.263 0.228 27 HA CYS 5 HA CYS 5 -1.980 -3.642 1.857 28 HB2 CYS 5 HB3 CYS 5 -3.172 -2.154 3.384 29 HB3 CYS 5 HB2 CYS 5 -1.563 -1.566 2.988 30 H GLY 6 H GLY 6 -3.680 -1.963 -0.613 31 HA2 GLY 6 HA3 GLY 6 -5.592 -3.553 -1.338 32 HA3 GLY 6 HA2 GLY 6 -6.217 -3.148 0.253 33 H HIS 7 H HIS 7 -5.487 -0.419 0.311 34 HA HIS 7 HA HIS 7 -7.659 0.580 -1.342 35 HB2 HIS 7 HB3 HIS 7 -5.962 1.968 0.747 36 HB3 HIS 7 HB2 HIS 7 -7.334 2.701 -0.079 37 HD1 HIS 7 HD1 HIS 7 -6.801 1.726 3.099 38 HD2 HIS 7 HD2 HIS 7 -9.535 0.325 0.290 39 HE1 HIS 7 HE1 HIS 7 -8.632 0.632 4.421 40 HE2 HIS 7 HE2 HIS 7 -10.194 -0.341 2.705 41 H ASN 8 H ASN 8 -4.208 0.985 -0.990 42 HA ASN 8 HA ASN 8 -3.770 1.534 -3.712 43 HB2 ASN 8 HB3 ASN 8 -4.707 3.776 -3.035 44 HB3 ASN 8 HB2 ASN 8 -3.368 3.940 -1.906 45 HD21 ASN 8 HD22 ASN 8 -3.928 5.730 -3.977 46 HD22 ASN 8 HD21 ASN 8 -2.623 5.688 -5.111 47 H VAL 9 H VAL 9 -2.320 2.894 -0.789 48 HA VAL 9 HA VAL 9 -0.360 0.854 -0.540 49 HB VAL 9 HB VAL 9 0.580 1.998 -2.484 50 HG11 VAL 9 HG11 VAL 9 1.438 4.293 -2.323 51 HG12 VAL 9 HG12 VAL 9 0.678 4.452 -0.738 52 HG13 VAL 9 HG13 VAL 9 -0.317 4.222 -2.177 53 HG21 VAL 9 HG21 VAL 9 2.836 2.444 -1.597 54 HG22 VAL 9 HG22 VAL 9 2.126 0.963 -0.953 55 HG23 VAL 9 HG23 VAL 9 2.172 2.424 0.035 56 H CYS 10 H CYS 10 -2.077 1.509 1.290 57 HA CYS 10 HA CYS 10 -1.135 3.659 2.986 58 HB2 CYS 10 HB3 CYS 10 -2.951 3.095 4.438 59 HB3 CYS 10 HB2 CYS 10 -3.547 2.967 2.791 60 H CYS 11 H CYS 11 -0.510 0.357 2.514 61 HA CYS 11 HA CYS 11 0.984 -1.089 3.376 62 HB2 CYS 11 HB3 CYS 11 2.115 1.290 4.863 63 HB3 CYS 11 HB2 CYS 11 2.957 -0.199 4.438 Start of MODEL 3 1 H1 ASP 1 H1 ASP 1 8.049 3.259 0.660 2 H2 ASP 1 H2 ASP 1 9.388 3.379 -0.373 3 H3 ASP 1 H3 ASP 1 9.529 2.557 1.107 4 HA ASP 1 HA ASP 1 7.939 1.744 -1.249 5 HB2 ASP 1 HB3 ASP 1 10.323 0.492 0.136 6 HB3 ASP 1 HB2 ASP 1 9.427 -0.242 -1.190 7 H CYS 2 H CYS 2 6.013 1.153 -0.531 8 HA CYS 2 HA CYS 2 5.894 -0.660 1.784 9 HB2 CYS 2 HB3 CYS 2 5.090 1.560 2.440 10 HB3 CYS 2 HB2 CYS 2 3.973 1.568 1.081 11 H GLN 3 H GLN 3 4.392 -2.317 1.651 12 HA GLN 3 HA GLN 3 3.643 -3.116 -1.011 13 HB2 GLN 3 HB3 GLN 3 3.198 -4.374 1.696 14 HB3 GLN 3 HB2 GLN 3 2.718 -5.117 0.178 15 HG2 GLN 3 HG3 GLN 3 5.532 -4.383 0.946 16 HG3 GLN 3 HG2 GLN 3 4.835 -6.000 1.027 17 HE21 GLN 3 HE22 GLN 3 7.119 -5.019 -0.499 18 HE22 GLN 3 HE21 GLN 3 6.771 -5.372 -2.159 19 HA PRO 4 HA PRO 4 -0.442 -1.384 -1.286 20 HB2 PRO 4 HB2 PRO 4 -0.767 -3.987 -2.722 21 HB3 PRO 4 HB3 PRO 4 -1.311 -2.379 -3.204 22 HG2 PRO 4 HG3 PRO 4 0.832 -3.400 -4.318 23 HG3 PRO 4 HG2 PRO 4 0.849 -1.717 -3.768 24 HD2 PRO 4 HD3 PRO 4 2.067 -4.124 -2.490 25 HD3 PRO 4 HD2 PRO 4 2.717 -2.477 -2.625 26 H CYS 5 H CYS 5 -1.925 -1.480 0.240 27 HA CYS 5 HA CYS 5 -2.080 -3.812 1.957 28 HB2 CYS 5 HB3 CYS 5 -3.358 -2.321 3.431 29 HB3 CYS 5 HB2 CYS 5 -1.782 -1.671 3.003 30 H GLY 6 H GLY 6 -3.994 -2.227 -0.469 31 HA2 GLY 6 HA3 GLY 6 -5.906 -3.939 -1.030 32 HA3 GLY 6 HA2 GLY 6 -6.459 -3.419 0.557 33 H HIS 7 H HIS 7 -5.745 -0.696 0.411 34 HA HIS 7 HA HIS 7 -7.868 0.228 -1.351 35 HB2 HIS 7 HB3 HIS 7 -7.554 1.061 1.039 36 HB3 HIS 7 HB2 HIS 7 -6.136 1.925 0.461 37 HD1 HIS 7 HD1 HIS 7 -9.831 2.046 0.538 38 HD2 HIS 7 HD2 HIS 7 -6.706 4.100 -1.287 39 HE1 HIS 7 HE1 HIS 7 -10.846 4.172 -0.362 40 HE2 HIS 7 HE2 HIS 7 -8.980 5.269 -1.659 41 H ASN 8 H ASN 8 -4.458 0.959 -0.778 42 HA ASN 8 HA ASN 8 -3.893 0.886 -3.569 43 HB2 ASN 8 HB3 ASN 8 -4.783 3.236 -3.287 44 HB3 ASN 8 HB2 ASN 8 -3.420 3.548 -2.214 45 HD21 ASN 8 HD22 ASN 8 -2.441 5.060 -3.501 46 HD22 ASN 8 HD21 ASN 8 -1.707 4.666 -5.020 47 H VAL 9 H VAL 9 -2.450 2.649 -0.849 48 HA VAL 9 HA VAL 9 -0.565 0.540 -0.337 49 HB VAL 9 HB VAL 9 0.499 1.584 -2.261 50 HG11 VAL 9 HG11 VAL 9 0.430 4.143 -0.674 51 HG12 VAL 9 HG12 VAL 9 -0.445 3.802 -2.168 52 HG13 VAL 9 HG13 VAL 9 1.315 3.905 -2.182 53 HG21 VAL 9 HG21 VAL 9 2.686 2.101 -1.290 54 HG22 VAL 9 HG22 VAL 9 1.949 0.684 -0.540 55 HG23 VAL 9 HG23 VAL 9 1.938 2.233 0.303 56 H CYS 10 H CYS 10 -2.375 1.267 1.351 57 HA CYS 10 HA CYS 10 -1.732 3.582 2.929 58 HB2 CYS 10 HB3 CYS 10 -3.631 2.958 4.267 59 HB3 CYS 10 HB2 CYS 10 -4.040 2.708 2.576 60 H CYS 11 H CYS 11 -0.633 0.424 2.810 61 HA CYS 11 HA CYS 11 0.886 -0.758 4.004 62 HB2 CYS 11 HB3 CYS 11 0.987 1.667 5.812 63 HB3 CYS 11 HB2 CYS 11 2.088 0.297 5.884 Start of MODEL 4 1 H1 ASP 1 H1 ASP 1 6.816 2.831 -3.397 2 H2 ASP 1 H2 ASP 1 5.927 2.694 -1.962 3 H3 ASP 1 H3 ASP 1 5.852 1.465 -3.128 4 HA ASP 1 HA ASP 1 8.191 0.970 -2.794 5 HB2 ASP 1 HB3 ASP 1 9.419 2.005 -0.961 6 HB3 ASP 1 HB2 ASP 1 8.853 3.246 -2.074 7 H CYS 2 H CYS 2 5.819 1.734 -0.263 8 HA CYS 2 HA CYS 2 6.319 -0.709 1.162 9 HB2 CYS 2 HB3 CYS 2 5.493 1.300 2.329 10 HB3 CYS 2 HB2 CYS 2 4.017 1.252 1.371 11 H GLN 3 H GLN 3 5.223 -2.597 1.038 12 HA GLN 3 HA GLN 3 3.932 -3.356 -1.312 13 HB2 GLN 3 HB3 GLN 3 4.973 -4.888 0.382 14 HB3 GLN 3 HB2 GLN 3 3.577 -4.619 1.415 15 HG2 GLN 3 HG3 GLN 3 3.352 -6.709 0.239 16 HG3 GLN 3 HG2 GLN 3 2.125 -5.569 -0.318 17 HE21 GLN 3 HE22 GLN 3 1.837 -6.600 -2.271 18 HE22 GLN 3 HE21 GLN 3 3.033 -6.576 -3.529 19 HA PRO 4 HA PRO 4 0.058 -1.169 -1.012 20 HB2 PRO 4 HB2 PRO 4 -0.644 -3.511 -2.751 21 HB3 PRO 4 HB3 PRO 4 -1.051 -1.804 -2.963 22 HG2 PRO 4 HG3 PRO 4 0.889 -2.856 -4.380 23 HG3 PRO 4 HG2 PRO 4 1.116 -1.273 -3.625 24 HD2 PRO 4 HD3 PRO 4 2.178 -3.931 -2.794 25 HD3 PRO 4 HD2 PRO 4 2.968 -2.339 -2.749 26 H CYS 5 H CYS 5 -1.459 -1.323 0.472 27 HA CYS 5 HA CYS 5 -1.677 -3.768 2.015 28 HB2 CYS 5 HB3 CYS 5 -2.867 -2.335 3.610 29 HB3 CYS 5 HB2 CYS 5 -1.296 -1.683 3.168 30 H GLY 6 H GLY 6 -3.329 -2.384 -0.536 31 HA2 GLY 6 HA3 GLY 6 -5.321 -3.858 -1.162 32 HA3 GLY 6 HA2 GLY 6 -5.928 -3.366 0.416 33 H HIS 7 H HIS 7 -5.227 -0.712 0.476 34 HA HIS 7 HA HIS 7 -7.231 0.373 -1.301 35 HB2 HIS 7 HB3 HIS 7 -5.487 1.684 0.794 36 HB3 HIS 7 HB2 HIS 7 -6.731 2.526 -0.125 37 HD1 HIS 7 HD1 HIS 7 -9.229 1.638 0.252 38 HD2 HIS 7 HD2 HIS 7 -6.392 0.339 2.998 39 HE1 HIS 7 HE1 HIS 7 -10.538 0.766 2.218 40 HE2 HIS 7 HE2 HIS 7 -8.801 -0.235 3.746 41 H ASN 8 H ASN 8 -3.791 0.990 -0.675 42 HA ASN 8 HA ASN 8 -3.072 0.780 -3.380 43 HB2 ASN 8 HB3 ASN 8 -4.211 3.034 -3.482 44 HB3 ASN 8 HB2 ASN 8 -2.992 3.634 -2.362 45 HD21 ASN 8 HD22 ASN 8 -3.652 2.569 -5.596 46 HD22 ASN 8 HD21 ASN 8 -2.156 3.100 -6.288 47 H VAL 9 H VAL 9 -2.268 2.682 -0.512 48 HA VAL 9 HA VAL 9 -0.093 1.013 0.208 49 HB VAL 9 HB VAL 9 0.985 2.142 -1.679 50 HG11 VAL 9 HG11 VAL 9 0.456 4.698 -0.177 51 HG12 VAL 9 HG12 VAL 9 -0.224 4.228 -1.734 52 HG13 VAL 9 HG13 VAL 9 1.506 4.548 -1.588 53 HG21 VAL 9 HG21 VAL 9 2.992 2.953 -0.514 54 HG22 VAL 9 HG22 VAL 9 2.373 1.449 0.173 55 HG23 VAL 9 HG23 VAL 9 2.082 2.980 0.997 56 H CYS 10 H CYS 10 -2.136 1.544 1.681 57 HA CYS 10 HA CYS 10 -2.213 4.023 3.065 58 HB2 CYS 10 HB3 CYS 10 -3.834 2.932 4.510 59 HB3 CYS 10 HB2 CYS 10 -4.121 2.499 2.827 60 H CYS 11 H CYS 11 -0.182 1.380 3.314 61 HA CYS 11 HA CYS 11 0.452 1.522 6.096 62 HB2 CYS 11 HB3 CYS 11 2.512 0.208 5.360 63 HB3 CYS 11 HB2 CYS 11 0.948 -0.534 5.039 Start of MODEL 5 1 H1 ASP 1 H1 ASP 1 10.448 1.861 0.690 2 H2 ASP 1 H2 ASP 1 9.472 3.224 0.948 3 H3 ASP 1 H3 ASP 1 10.428 3.118 -0.447 4 HA ASP 1 HA ASP 1 8.097 2.681 -0.916 5 HB2 ASP 1 HB3 ASP 1 8.410 0.620 -2.173 6 HB3 ASP 1 HB2 ASP 1 9.860 1.612 -2.287 7 H CYS 2 H CYS 2 6.459 0.874 -0.891 8 HA CYS 2 HA CYS 2 6.399 -0.786 1.468 9 HB2 CYS 2 HB3 CYS 2 5.698 1.486 2.289 10 HB3 CYS 2 HB2 CYS 2 4.341 1.420 1.171 11 H GLN 3 H GLN 3 4.636 -2.295 1.397 12 HA GLN 3 HA GLN 3 3.856 -2.832 -1.355 13 HB2 GLN 3 HB3 GLN 3 4.831 -4.621 0.039 14 HB3 GLN 3 HB2 GLN 3 3.483 -4.479 1.157 15 HG2 GLN 3 HG3 GLN 3 1.945 -5.272 -0.482 16 HG3 GLN 3 HG2 GLN 3 3.177 -5.210 -1.743 17 HE21 GLN 3 HE22 GLN 3 4.768 -6.774 -1.803 18 HE22 GLN 3 HE21 GLN 3 4.645 -8.260 -0.925 19 HA PRO 4 HA PRO 4 -0.203 -1.055 -1.242 20 HB2 PRO 4 HB2 PRO 4 -0.688 -3.589 -2.774 21 HB3 PRO 4 HB3 PRO 4 -1.269 -1.954 -3.117 22 HG2 PRO 4 HG3 PRO 4 0.777 -2.905 -4.454 23 HG3 PRO 4 HG2 PRO 4 0.838 -1.253 -3.819 24 HD2 PRO 4 HD3 PRO 4 2.180 -3.715 -2.805 25 HD3 PRO 4 HD2 PRO 4 2.781 -2.045 -2.844 26 H CYS 5 H CYS 5 -1.681 -1.145 0.280 27 HA CYS 5 HA CYS 5 -1.884 -3.510 1.953 28 HB2 CYS 5 HB3 CYS 5 -3.148 -2.025 3.445 29 HB3 CYS 5 HB2 CYS 5 -1.560 -1.383 3.036 30 H GLY 6 H GLY 6 -3.638 -2.031 -0.577 31 HA2 GLY 6 HA3 GLY 6 -5.498 -3.712 -1.235 32 HA3 GLY 6 HA2 GLY 6 -6.150 -3.238 0.328 33 H HIS 7 H HIS 7 -5.561 -0.533 0.322 34 HA HIS 7 HA HIS 7 -7.650 0.422 -1.422 35 HB2 HIS 7 HB3 HIS 7 -5.846 1.894 0.511 36 HB3 HIS 7 HB2 HIS 7 -7.170 2.639 -0.380 37 HD1 HIS 7 HD1 HIS 7 -9.510 2.346 0.532 38 HD2 HIS 7 HD2 HIS 7 -6.672 0.057 2.535 39 HE1 HIS 7 HE1 HIS 7 -10.683 1.413 2.556 40 HE2 HIS 7 HE2 HIS 7 -9.003 -0.123 3.637 41 H ASN 8 H ASN 8 -4.353 1.590 -0.863 42 HA ASN 8 HA ASN 8 -3.766 1.386 -3.695 43 HB2 ASN 8 HB3 ASN 8 -4.734 3.669 -3.404 44 HB3 ASN 8 HB2 ASN 8 -3.477 4.020 -2.221 45 HD21 ASN 8 HD22 ASN 8 -4.154 3.366 -5.574 46 HD22 ASN 8 HD21 ASN 8 -2.665 4.001 -6.204 47 H VAL 9 H VAL 9 -2.483 2.952 -0.781 48 HA VAL 9 HA VAL 9 -0.497 0.969 -0.356 49 HB VAL 9 HB VAL 9 0.524 2.106 -2.290 50 HG11 VAL 9 HG11 VAL 9 1.415 4.383 -2.064 51 HG12 VAL 9 HG12 VAL 9 0.558 4.546 -0.530 52 HG13 VAL 9 HG13 VAL 9 -0.351 4.334 -2.026 53 HG21 VAL 9 HG21 VAL 9 2.004 2.494 0.305 54 HG22 VAL 9 HG22 VAL 9 2.736 2.513 -1.298 55 HG23 VAL 9 HG23 VAL 9 1.980 1.040 -0.696 56 H CYS 10 H CYS 10 -2.416 1.777 1.251 57 HA CYS 10 HA CYS 10 -1.868 4.063 2.820 58 HB2 CYS 10 HB3 CYS 10 -3.593 3.255 4.311 59 HB3 CYS 10 HB2 CYS 10 -4.099 3.003 2.648 60 H CYS 11 H CYS 11 -1.210 0.634 3.296 61 HA CYS 11 HA CYS 11 0.175 -0.509 4.670 62 HB2 CYS 11 HB3 CYS 11 1.689 2.107 4.816 63 HB3 CYS 11 HB2 CYS 11 2.322 0.515 5.225 Start of MODEL 6 1 H1 ASP 1 H1 ASP 1 11.177 1.931 -1.298 2 H2 ASP 1 H2 ASP 1 10.849 1.679 0.344 3 H3 ASP 1 H3 ASP 1 9.865 2.717 -0.565 4 HA ASP 1 HA ASP 1 9.056 0.913 -1.882 5 HB2 ASP 1 HB3 ASP 1 11.063 -0.481 -1.868 6 HB3 ASP 1 HB2 ASP 1 10.869 -0.778 -0.144 7 H CYS 2 H CYS 2 7.063 0.226 -1.272 8 HA CYS 2 HA CYS 2 6.563 -0.281 1.565 9 HB2 CYS 2 HB3 CYS 2 6.002 2.172 0.618 10 HB3 CYS 2 HB2 CYS 2 4.510 1.352 0.179 11 H GLN 3 H GLN 3 4.267 -1.195 1.829 12 HA GLN 3 HA GLN 3 3.939 -3.164 -0.317 13 HB2 GLN 3 HB3 GLN 3 2.724 -4.503 1.418 14 HB3 GLN 3 HB2 GLN 3 4.412 -4.185 1.793 15 HG2 GLN 3 HG3 GLN 3 3.804 -2.482 3.365 16 HG3 GLN 3 HG2 GLN 3 2.109 -2.595 2.897 17 HE21 GLN 3 HE22 GLN 3 1.487 -3.050 5.022 18 HE22 GLN 3 HE21 GLN 3 1.791 -4.594 5.755 19 HA PRO 4 HA PRO 4 -0.002 -1.314 -1.491 20 HB2 PRO 4 HB2 PRO 4 -0.011 -3.924 -2.929 21 HB3 PRO 4 HB3 PRO 4 -0.383 -2.309 -3.541 22 HG2 PRO 4 HG3 PRO 4 1.912 -3.434 -4.160 23 HG3 PRO 4 HG2 PRO 4 1.859 -1.732 -3.669 24 HD2 PRO 4 HD3 PRO 4 2.646 -4.129 -2.048 25 HD3 PRO 4 HD2 PRO 4 3.459 -2.553 -2.176 26 H CYS 5 H CYS 5 -2.065 -1.723 -0.720 27 HA CYS 5 HA CYS 5 -2.338 -4.175 0.879 28 HB2 CYS 5 HB3 CYS 5 -3.584 -2.812 2.539 29 HB3 CYS 5 HB2 CYS 5 -1.874 -2.439 2.413 30 H GLY 6 H GLY 6 -4.878 -1.878 1.051 31 HA2 GLY 6 HA3 GLY 6 -6.522 -3.661 -0.635 32 HA3 GLY 6 HA2 GLY 6 -7.090 -2.911 0.848 33 H HIS 7 H HIS 7 -6.008 -0.336 0.435 34 HA HIS 7 HA HIS 7 -7.986 0.666 -1.432 35 HB2 HIS 7 HB3 HIS 7 -7.112 1.635 0.918 36 HB3 HIS 7 HB2 HIS 7 -6.018 2.500 -0.156 37 HD1 HIS 7 HD1 HIS 7 -7.093 4.280 -1.761 38 HD2 HIS 7 HD2 HIS 7 -9.746 2.456 0.881 39 HE1 HIS 7 HE1 HIS 7 -9.192 5.671 -1.827 40 HE2 HIS 7 HE2 HIS 7 -10.768 4.577 -0.186 41 H ASN 8 H ASN 8 -4.501 1.183 -0.971 42 HA ASN 8 HA ASN 8 -3.908 0.492 -3.667 43 HB2 ASN 8 HB3 ASN 8 -4.722 2.771 -4.083 44 HB3 ASN 8 HB2 ASN 8 -3.592 3.400 -2.885 45 HD21 ASN 8 HD22 ASN 8 -3.895 1.917 -6.041 46 HD22 ASN 8 HD21 ASN 8 -2.322 2.370 -6.611 47 H VAL 9 H VAL 9 -2.678 2.484 -0.962 48 HA VAL 9 HA VAL 9 -0.395 0.753 -0.683 49 HB VAL 9 HB VAL 9 0.269 2.124 -2.613 50 HG11 VAL 9 HG11 VAL 9 0.013 4.457 -0.727 51 HG12 VAL 9 HG12 VAL 9 -0.937 4.162 -2.184 52 HG13 VAL 9 HG13 VAL 9 0.787 4.518 -2.313 53 HG21 VAL 9 HG21 VAL 9 1.992 1.259 -1.139 54 HG22 VAL 9 HG22 VAL 9 1.867 2.699 -0.127 55 HG23 VAL 9 HG23 VAL 9 2.455 2.833 -1.783 56 H CYS 10 H CYS 10 -2.343 1.242 1.087 57 HA CYS 10 HA CYS 10 -1.766 3.389 2.869 58 HB2 CYS 10 HB3 CYS 10 -3.370 2.333 4.337 59 HB3 CYS 10 HB2 CYS 10 -3.967 2.252 2.680 60 H CYS 11 H CYS 11 -0.545 0.216 2.400 61 HA CYS 11 HA CYS 11 1.204 -0.914 3.241 62 HB2 CYS 11 HB3 CYS 11 1.891 1.705 4.583 63 HB3 CYS 11 HB2 CYS 11 2.966 0.321 4.423 Start of MODEL 7 1 H1 ASP 1 H1 ASP 1 7.038 3.582 -1.157 2 H2 ASP 1 H2 ASP 1 8.677 3.898 -1.462 3 H3 ASP 1 H3 ASP 1 8.085 3.952 0.128 4 HA ASP 1 HA ASP 1 8.152 1.537 -1.582 5 HB2 ASP 1 HB3 ASP 1 10.007 2.488 0.602 6 HB3 ASP 1 HB2 ASP 1 9.901 0.796 0.127 7 H CYS 2 H CYS 2 6.261 0.620 -1.060 8 HA CYS 2 HA CYS 2 5.952 -0.435 1.585 9 HB2 CYS 2 HB3 CYS 2 4.978 1.806 1.917 10 HB3 CYS 2 HB2 CYS 2 3.874 1.533 0.573 11 H GLN 3 H GLN 3 3.812 -1.698 1.677 12 HA GLN 3 HA GLN 3 3.627 -3.188 -0.845 13 HB2 GLN 3 HB3 GLN 3 2.813 -3.938 1.966 14 HB3 GLN 3 HB2 GLN 3 2.726 -4.995 0.564 15 HG2 GLN 3 HG3 GLN 3 5.086 -5.095 0.385 16 HG3 GLN 3 HG2 GLN 3 5.295 -3.785 1.547 17 HE21 GLN 3 HE22 GLN 3 6.345 -6.523 1.558 18 HE22 GLN 3 HE21 GLN 3 5.825 -7.210 3.065 19 HA PRO 4 HA PRO 4 -0.487 -1.594 -1.696 20 HB2 PRO 4 HB2 PRO 4 -0.555 -4.306 -2.959 21 HB3 PRO 4 HB3 PRO 4 -1.096 -2.758 -3.617 22 HG2 PRO 4 HG3 PRO 4 1.181 -3.764 -4.422 23 HG3 PRO 4 HG2 PRO 4 1.087 -2.049 -4.001 24 HD2 PRO 4 HD3 PRO 4 2.221 -4.316 -2.419 25 HD3 PRO 4 HD2 PRO 4 2.854 -2.671 -2.632 26 H CYS 5 H CYS 5 -1.880 -1.622 -0.054 27 HA CYS 5 HA CYS 5 -2.145 -3.976 1.618 28 HB2 CYS 5 HB3 CYS 5 -3.341 -2.444 3.118 29 HB3 CYS 5 HB2 CYS 5 -1.741 -1.861 2.686 30 H GLY 6 H GLY 6 -3.930 -2.369 -0.847 31 HA2 GLY 6 HA3 GLY 6 -5.940 -3.836 -1.484 32 HA3 GLY 6 HA2 GLY 6 -6.456 -3.486 0.160 33 H HIS 7 H HIS 7 -5.694 -0.828 0.364 34 HA HIS 7 HA HIS 7 -7.815 0.447 -1.098 35 HB2 HIS 7 HB3 HIS 7 -7.113 1.011 1.280 36 HB3 HIS 7 HB2 HIS 7 -5.690 1.784 0.594 37 HD1 HIS 7 HD1 HIS 7 -6.232 4.187 1.175 38 HD2 HIS 7 HD2 HIS 7 -9.326 2.262 -0.833 39 HE1 HIS 7 HE1 HIS 7 -7.921 5.975 0.649 40 HE2 HIS 7 HE2 HIS 7 -9.865 4.750 -0.387 41 H ASN 8 H ASN 8 -4.316 0.491 -1.060 42 HA ASN 8 HA ASN 8 -3.906 0.739 -3.777 43 HB2 ASN 8 HB3 ASN 8 -4.878 3.006 -3.562 44 HB3 ASN 8 HB2 ASN 8 -3.665 3.402 -2.351 45 HD21 ASN 8 HD22 ASN 8 -3.207 1.567 -5.340 46 HD22 ASN 8 HD21 ASN 8 -2.106 2.695 -6.054 47 H VAL 9 H VAL 9 -2.562 2.401 -0.933 48 HA VAL 9 HA VAL 9 -0.428 0.530 -0.632 49 HB VAL 9 HB VAL 9 0.381 1.793 -2.585 50 HG11 VAL 9 HG11 VAL 9 -0.665 3.934 -2.197 51 HG12 VAL 9 HG12 VAL 9 1.080 4.132 -2.364 52 HG13 VAL 9 HG13 VAL 9 0.334 4.190 -0.767 53 HG21 VAL 9 HG21 VAL 9 1.984 2.262 -0.079 54 HG22 VAL 9 HG22 VAL 9 2.613 2.324 -1.727 55 HG23 VAL 9 HG23 VAL 9 1.994 0.806 -1.075 56 H CYS 10 H CYS 10 -2.342 1.202 1.087 57 HA CYS 10 HA CYS 10 -1.768 3.524 2.674 58 HB2 CYS 10 HB3 CYS 10 -3.634 2.816 4.022 59 HB3 CYS 10 HB2 CYS 10 -4.031 2.582 2.329 60 H CYS 11 H CYS 11 -0.447 0.497 2.524 61 HA CYS 11 HA CYS 11 1.094 -0.633 3.739 62 HB2 CYS 11 HB3 CYS 11 1.055 1.828 5.499 63 HB3 CYS 11 HB2 CYS 11 2.189 0.495 5.679 Start of MODEL 8 1 H1 ASP 1 H1 ASP 1 10.056 0.398 -1.665 2 H2 ASP 1 H2 ASP 1 8.858 1.321 -0.892 3 H3 ASP 1 H3 ASP 1 8.427 -0.067 -1.765 4 HA ASP 1 HA ASP 1 9.594 -1.471 -0.231 5 HB2 ASP 1 HB3 ASP 1 10.397 -0.461 1.924 6 HB3 ASP 1 HB2 ASP 1 11.355 -0.023 0.513 7 H CYS 2 H CYS 2 7.233 1.007 -0.111 8 HA CYS 2 HA CYS 2 5.817 -0.246 2.104 9 HB2 CYS 2 HB3 CYS 2 5.988 2.335 1.403 10 HB3 CYS 2 HB2 CYS 2 4.556 1.902 0.479 11 H GLN 3 H GLN 3 3.937 -1.458 1.850 12 HA GLN 3 HA GLN 3 3.684 -2.571 -0.855 13 HB2 GLN 3 HB3 GLN 3 2.867 -3.744 1.810 14 HB3 GLN 3 HB2 GLN 3 2.750 -4.552 0.253 15 HG2 GLN 3 HG3 GLN 3 5.307 -3.628 1.538 16 HG3 GLN 3 HG2 GLN 3 4.694 -5.281 1.551 17 HE21 GLN 3 HE22 GLN 3 3.705 -5.155 -1.196 18 HE22 GLN 3 HE21 GLN 3 5.108 -5.227 -2.209 19 HA PRO 4 HA PRO 4 -0.407 -0.905 -1.547 20 HB2 PRO 4 HB2 PRO 4 -0.508 -3.501 -3.029 21 HB3 PRO 4 HB3 PRO 4 -1.028 -1.898 -3.557 22 HG2 PRO 4 HG3 PRO 4 1.239 -2.877 -4.444 23 HG3 PRO 4 HG2 PRO 4 1.166 -1.195 -3.894 24 HD2 PRO 4 HD3 PRO 4 2.274 -3.592 -2.488 25 HD3 PRO 4 HD2 PRO 4 2.925 -1.941 -2.570 26 H CYS 5 H CYS 5 -1.926 -1.067 -0.036 27 HA CYS 5 HA CYS 5 -2.126 -3.476 1.569 28 HB2 CYS 5 HB3 CYS 5 -3.437 -2.044 3.081 29 HB3 CYS 5 HB2 CYS 5 -1.845 -1.389 2.717 30 H GLY 6 H GLY 6 -4.071 -1.665 -0.694 31 HA2 GLY 6 HA3 GLY 6 -5.944 -3.310 -1.477 32 HA3 GLY 6 HA2 GLY 6 -6.492 -3.056 0.175 33 H HIS 7 H HIS 7 -5.897 -0.345 0.486 34 HA HIS 7 HA HIS 7 -8.019 0.884 -0.998 35 HB2 HIS 7 HB3 HIS 7 -5.893 2.093 0.788 36 HB3 HIS 7 HB2 HIS 7 -7.232 3.000 0.094 37 HD1 HIS 7 HD1 HIS 7 -6.894 2.838 3.139 38 HD2 HIS 7 HD2 HIS 7 -9.251 0.219 0.923 39 HE1 HIS 7 HE1 HIS 7 -8.569 1.888 4.757 40 HE2 HIS 7 HE2 HIS 7 -9.910 0.227 3.421 41 H ASN 8 H ASN 8 -4.525 1.005 -1.032 42 HA ASN 8 HA ASN 8 -4.264 1.022 -3.791 43 HB2 ASN 8 HB3 ASN 8 -5.109 3.352 -3.666 44 HB3 ASN 8 HB2 ASN 8 -3.784 3.764 -2.582 45 HD21 ASN 8 HD22 ASN 8 -4.710 3.038 -5.839 46 HD22 ASN 8 HD21 ASN 8 -3.212 3.479 -6.590 47 H VAL 9 H VAL 9 -2.677 2.736 -1.106 48 HA VAL 9 HA VAL 9 -0.667 0.726 -0.839 49 HB VAL 9 HB VAL 9 0.156 1.848 -2.857 50 HG11 VAL 9 HG11 VAL 9 0.323 4.310 -1.132 51 HG12 VAL 9 HG12 VAL 9 -0.708 4.074 -2.545 52 HG13 VAL 9 HG13 VAL 9 1.045 4.142 -2.731 53 HG21 VAL 9 HG21 VAL 9 1.759 0.819 -1.350 54 HG22 VAL 9 HG22 VAL 9 1.898 2.325 -0.447 55 HG23 VAL 9 HG23 VAL 9 2.452 2.247 -2.120 56 H CYS 10 H CYS 10 -2.455 1.633 0.936 57 HA CYS 10 HA CYS 10 -1.423 3.739 2.583 58 HB2 CYS 10 HB3 CYS 10 -3.231 3.229 4.079 59 HB3 CYS 10 HB2 CYS 10 -3.847 3.127 2.437 60 H CYS 11 H CYS 11 -0.996 0.351 2.307 61 HA CYS 11 HA CYS 11 0.407 -1.127 3.256 62 HB2 CYS 11 HB3 CYS 11 1.665 1.274 4.592 63 HB3 CYS 11 HB2 CYS 11 2.393 -0.320 4.400 Start of MODEL 9 1 H1 ASP 1 H1 ASP 1 8.584 4.100 -0.172 2 H2 ASP 1 H2 ASP 1 9.394 4.095 -1.661 3 H3 ASP 1 H3 ASP 1 9.875 3.027 -0.435 4 HA ASP 1 HA ASP 1 7.262 2.997 -1.823 5 HB2 ASP 1 HB3 ASP 1 9.711 1.257 -2.096 6 HB3 ASP 1 HB2 ASP 1 8.119 0.739 -2.638 7 H CYS 2 H CYS 2 5.837 1.416 -1.173 8 HA CYS 2 HA CYS 2 6.553 -0.165 1.192 9 HB2 CYS 2 HB3 CYS 2 5.332 2.003 1.806 10 HB3 CYS 2 HB2 CYS 2 3.929 1.321 0.992 11 H GLN 3 H GLN 3 4.122 -1.427 1.582 12 HA GLN 3 HA GLN 3 3.942 -2.928 -0.945 13 HB2 GLN 3 HB3 GLN 3 4.934 -4.052 1.091 14 HB3 GLN 3 HB2 GLN 3 3.342 -3.947 1.829 15 HG2 GLN 3 HG3 GLN 3 3.712 -6.145 0.895 16 HG3 GLN 3 HG2 GLN 3 2.416 -5.313 0.040 17 HE21 GLN 3 HE22 GLN 3 5.762 -4.508 -0.459 18 HE22 GLN 3 HE21 GLN 3 5.879 -5.140 -2.066 19 HA PRO 4 HA PRO 4 -0.260 -1.519 -1.470 20 HB2 PRO 4 HB2 PRO 4 -0.308 -4.226 -2.753 21 HB3 PRO 4 HB3 PRO 4 -0.979 -2.702 -3.343 22 HG2 PRO 4 HG3 PRO 4 1.289 -3.576 -4.324 23 HG3 PRO 4 HG2 PRO 4 1.126 -1.872 -3.877 24 HD2 PRO 4 HD3 PRO 4 2.523 -4.078 -2.433 25 HD3 PRO 4 HD2 PRO 4 3.011 -2.380 -2.630 26 H CYS 5 H CYS 5 -1.908 -1.661 -0.117 27 HA CYS 5 HA CYS 5 -2.020 -3.963 1.697 28 HB2 CYS 5 HB3 CYS 5 -3.190 -2.391 3.210 29 HB3 CYS 5 HB2 CYS 5 -1.550 -1.898 2.806 30 H GLY 6 H GLY 6 -3.844 -2.215 -0.666 31 HA2 GLY 6 HA3 GLY 6 -5.899 -3.745 -1.237 32 HA3 GLY 6 HA2 GLY 6 -6.394 -3.210 0.365 33 H HIS 7 H HIS 7 -5.687 -0.599 0.434 34 HA HIS 7 HA HIS 7 -7.620 0.587 -1.341 35 HB2 HIS 7 HB3 HIS 7 -5.848 1.674 0.834 36 HB3 HIS 7 HB2 HIS 7 -6.725 2.763 -0.237 37 HD1 HIS 7 HD1 HIS 7 -9.263 2.932 0.060 38 HD2 HIS 7 HD2 HIS 7 -7.447 0.257 2.671 39 HE1 HIS 7 HE1 HIS 7 -11.002 2.383 1.788 40 HE2 HIS 7 HE2 HIS 7 -9.963 0.580 3.203 41 H ASN 8 H ASN 8 -4.124 0.796 -0.915 42 HA ASN 8 HA ASN 8 -3.601 0.905 -3.668 43 HB2 ASN 8 HB3 ASN 8 -2.542 3.228 -3.699 44 HB3 ASN 8 HB2 ASN 8 -4.297 3.178 -3.740 45 HD21 ASN 8 HD22 ASN 8 -5.452 4.061 -2.076 46 HD22 ASN 8 HD21 ASN 8 -4.719 4.952 -0.778 47 H VAL 9 H VAL 9 -2.127 2.484 -0.857 48 HA VAL 9 HA VAL 9 -0.304 0.337 -0.399 49 HB VAL 9 HB VAL 9 0.766 1.401 -2.347 50 HG11 VAL 9 HG11 VAL 9 0.954 3.855 -0.612 51 HG12 VAL 9 HG12 VAL 9 0.000 3.682 -2.083 52 HG13 VAL 9 HG13 VAL 9 1.760 3.636 -2.164 53 HG21 VAL 9 HG21 VAL 9 3.007 1.707 -1.367 54 HG22 VAL 9 HG22 VAL 9 2.174 0.277 -0.752 55 HG23 VAL 9 HG23 VAL 9 2.271 1.734 0.235 56 H CYS 10 H CYS 10 -2.198 1.327 1.167 57 HA CYS 10 HA CYS 10 -1.614 3.641 2.659 58 HB2 CYS 10 HB3 CYS 10 -3.369 2.870 4.170 59 HB3 CYS 10 HB2 CYS 10 -3.863 2.670 2.496 60 H CYS 11 H CYS 11 -1.054 0.212 3.344 61 HA CYS 11 HA CYS 11 0.233 -0.876 4.859 62 HB2 CYS 11 HB3 CYS 11 1.890 1.652 4.745 63 HB3 CYS 11 HB2 CYS 11 2.434 0.093 5.352 Start of MODEL 10 1 H1 ASP 1 H1 ASP 1 8.548 -0.967 -3.518 2 H2 ASP 1 H2 ASP 1 9.930 -0.483 -2.670 3 H3 ASP 1 H3 ASP 1 9.557 0.238 -4.158 4 HA ASP 1 HA ASP 1 9.026 1.658 -2.241 5 HB2 ASP 1 HB3 ASP 1 7.733 1.558 -4.507 6 HB3 ASP 1 HB2 ASP 1 6.459 0.797 -3.561 7 H CYS 2 H CYS 2 6.359 1.710 -1.205 8 HA CYS 2 HA CYS 2 6.695 -0.181 0.966 9 HB2 CYS 2 HB3 CYS 2 5.930 2.232 1.262 10 HB3 CYS 2 HB2 CYS 2 4.390 1.735 0.570 11 H GLN 3 H GLN 3 5.249 -1.826 1.507 12 HA GLN 3 HA GLN 3 4.198 -3.195 -0.764 13 HB2 GLN 3 HB3 GLN 3 5.276 -4.339 1.143 14 HB3 GLN 3 HB2 GLN 3 3.943 -3.850 2.177 15 HG2 GLN 3 HG3 GLN 3 2.405 -5.179 0.838 16 HG3 GLN 3 HG2 GLN 3 3.733 -5.656 -0.221 17 HE21 GLN 3 HE22 GLN 3 2.325 -5.971 2.939 18 HE22 GLN 3 HE21 GLN 3 3.231 -7.372 3.424 19 HA PRO 4 HA PRO 4 0.189 -1.240 -0.918 20 HB2 PRO 4 HB2 PRO 4 -0.303 -3.798 -2.380 21 HB3 PRO 4 HB3 PRO 4 -0.724 -2.149 -2.844 22 HG2 PRO 4 HG3 PRO 4 1.324 -3.330 -3.984 23 HG3 PRO 4 HG2 PRO 4 1.465 -1.651 -3.442 24 HD2 PRO 4 HD3 PRO 4 2.498 -4.140 -2.149 25 HD3 PRO 4 HD2 PRO 4 3.295 -2.563 -2.339 26 H CYS 5 H CYS 5 -1.446 -1.338 0.470 27 HA CYS 5 HA CYS 5 -1.760 -3.735 2.101 28 HB2 CYS 5 HB3 CYS 5 -3.072 -2.264 3.580 29 HB3 CYS 5 HB2 CYS 5 -1.427 -1.706 3.320 30 H GLY 6 H GLY 6 -3.670 -1.575 0.036 31 HA2 GLY 6 HA3 GLY 6 -5.467 -3.559 -0.746 32 HA3 GLY 6 HA2 GLY 6 -6.167 -2.732 0.636 33 H HIS 7 H HIS 7 -5.713 -0.108 0.288 34 HA HIS 7 HA HIS 7 -7.460 0.303 -2.010 35 HB2 HIS 7 HB3 HIS 7 -6.733 2.032 0.340 36 HB3 HIS 7 HB2 HIS 7 -7.589 2.690 -1.054 37 HD1 HIS 7 HD1 HIS 7 -8.062 0.553 1.951 38 HD2 HIS 7 HD2 HIS 7 -10.224 1.703 -1.403 39 HE1 HIS 7 HE1 HIS 7 -10.437 -0.143 2.407 40 HE2 HIS 7 HE2 HIS 7 -11.661 0.338 0.257 41 H ASN 8 H ASN 8 -4.265 1.281 -0.929 42 HA ASN 8 HA ASN 8 -3.477 1.613 -3.659 43 HB2 ASN 8 HB3 ASN 8 -4.467 3.825 -3.289 44 HB3 ASN 8 HB2 ASN 8 -3.461 4.047 -1.860 45 HD21 ASN 8 HD22 ASN 8 -2.446 5.855 -2.638 46 HD22 ASN 8 HD21 ASN 8 -1.302 5.805 -3.935 47 H VAL 9 H VAL 9 -2.413 2.858 -0.489 48 HA VAL 9 HA VAL 9 -0.310 0.991 -0.233 49 HB VAL 9 HB VAL 9 0.599 2.251 -2.138 50 HG11 VAL 9 HG11 VAL 9 0.618 4.624 -0.282 51 HG12 VAL 9 HG12 VAL 9 -0.370 4.433 -1.730 52 HG13 VAL 9 HG13 VAL 9 1.384 4.555 -1.868 53 HG21 VAL 9 HG21 VAL 9 2.824 2.711 -1.199 54 HG22 VAL 9 HG22 VAL 9 2.145 1.182 -0.637 55 HG23 VAL 9 HG23 VAL 9 2.140 2.593 0.425 56 H CYS 10 H CYS 10 -2.256 1.738 1.481 57 HA CYS 10 HA CYS 10 -1.457 3.780 3.293 58 HB2 CYS 10 HB3 CYS 10 -3.179 2.965 4.739 59 HB3 CYS 10 HB2 CYS 10 -3.770 2.821 3.087 60 H CYS 11 H CYS 11 -0.528 0.529 2.787 61 HA CYS 11 HA CYS 11 1.178 -0.723 3.577 62 HB2 CYS 11 HB3 CYS 11 1.933 1.736 5.164 63 HB3 CYS 11 HB2 CYS 11 2.950 0.320 4.908 Start of MODEL 11 1 H1 ASP 1 H1 ASP 1 8.477 1.389 -0.376 2 H2 ASP 1 H2 ASP 1 10.042 1.783 0.136 3 H3 ASP 1 H3 ASP 1 8.698 2.467 0.916 4 HA ASP 1 HA ASP 1 9.313 -0.425 0.858 5 HB2 ASP 1 HB3 ASP 1 10.003 1.695 2.874 6 HB3 ASP 1 HB2 ASP 1 9.840 0.004 3.343 7 H CYS 2 H CYS 2 6.898 0.338 0.135 8 HA CYS 2 HA CYS 2 5.299 -0.607 2.380 9 HB2 CYS 2 HB3 CYS 2 5.019 1.850 2.367 10 HB3 CYS 2 HB2 CYS 2 4.521 1.777 0.679 11 H GLN 3 H GLN 3 3.881 -2.134 1.740 12 HA GLN 3 HA GLN 3 3.980 -2.918 -1.060 13 HB2 GLN 3 HB3 GLN 3 2.901 -4.989 -0.286 14 HB3 GLN 3 HB2 GLN 3 4.367 -4.643 0.619 15 HG2 GLN 3 HG3 GLN 3 2.986 -3.739 2.448 16 HG3 GLN 3 HG2 GLN 3 1.539 -4.172 1.537 17 HE21 GLN 3 HE22 GLN 3 0.989 -6.337 1.307 18 HE22 GLN 3 HE21 GLN 3 1.662 -7.564 2.334 19 HA PRO 4 HA PRO 4 0.062 -1.246 -2.330 20 HB2 PRO 4 HB2 PRO 4 0.042 -3.905 -3.711 21 HB3 PRO 4 HB3 PRO 4 -0.355 -2.312 -4.363 22 HG2 PRO 4 HG3 PRO 4 1.970 -3.395 -4.914 23 HG3 PRO 4 HG2 PRO 4 1.883 -1.689 -4.454 24 HD2 PRO 4 HD3 PRO 4 2.755 -4.036 -2.828 25 HD3 PRO 4 HD2 PRO 4 3.428 -2.394 -2.879 26 H CYS 5 H CYS 5 -1.363 -1.281 -0.685 27 HA CYS 5 HA CYS 5 -2.161 -3.775 0.571 28 HB2 CYS 5 HB3 CYS 5 -3.161 -2.400 2.257 29 HB3 CYS 5 HB2 CYS 5 -1.565 -1.756 1.891 30 H GLY 6 H GLY 6 -4.708 -3.003 1.433 31 HA2 GLY 6 HA3 GLY 6 -6.392 -3.804 -0.648 32 HA3 GLY 6 HA2 GLY 6 -6.896 -3.024 0.841 33 H HIS 7 H HIS 7 -5.824 -0.533 0.647 34 HA HIS 7 HA HIS 7 -7.737 0.668 -1.097 35 HB2 HIS 7 HB3 HIS 7 -6.983 1.581 1.137 36 HB3 HIS 7 HB2 HIS 7 -5.478 2.056 0.356 37 HD1 HIS 7 HD1 HIS 7 -5.486 4.444 -0.259 38 HD2 HIS 7 HD2 HIS 7 -9.288 2.778 -0.498 39 HE1 HIS 7 HE1 HIS 7 -7.008 6.323 -0.953 40 HE2 HIS 7 HE2 HIS 7 -9.322 5.322 -0.949 41 H ASN 8 H ASN 8 -4.196 0.660 -1.013 42 HA ASN 8 HA ASN 8 -3.815 0.383 -3.761 43 HB2 ASN 8 HB3 ASN 8 -4.739 2.658 -3.956 44 HB3 ASN 8 HB2 ASN 8 -3.559 3.251 -2.794 45 HD21 ASN 8 HD22 ASN 8 -4.102 2.195 -6.049 46 HD22 ASN 8 HD21 ASN 8 -2.564 2.691 -6.676 47 H VAL 9 H VAL 9 -2.362 2.510 -1.329 48 HA VAL 9 HA VAL 9 -0.269 0.600 -0.780 49 HB VAL 9 HB VAL 9 0.566 1.782 -2.778 50 HG11 VAL 9 HG11 VAL 9 0.468 4.260 -1.067 51 HG12 VAL 9 HG12 VAL 9 -0.514 3.931 -2.494 52 HG13 VAL 9 HG13 VAL 9 1.231 4.137 -2.652 53 HG21 VAL 9 HG21 VAL 9 2.176 0.886 -1.227 54 HG22 VAL 9 HG22 VAL 9 2.099 2.352 -0.249 55 HG23 VAL 9 HG23 VAL 9 2.772 2.414 -1.879 56 H CYS 10 H CYS 10 -2.256 1.327 0.818 57 HA CYS 10 HA CYS 10 -1.917 3.741 2.284 58 HB2 CYS 10 HB3 CYS 10 -3.657 2.782 3.741 59 HB3 CYS 10 HB2 CYS 10 -4.066 2.638 2.037 60 H CYS 11 H CYS 11 -0.487 0.665 2.487 61 HA CYS 11 HA CYS 11 1.102 -0.244 3.831 62 HB2 CYS 11 HB3 CYS 11 1.016 2.341 5.409 63 HB3 CYS 11 HB2 CYS 11 2.252 1.093 5.518 Start of MODEL 12 1 H1 ASP 1 H1 ASP 1 9.667 1.829 -0.177 2 H2 ASP 1 H2 ASP 1 10.790 1.295 -1.323 3 H3 ASP 1 H3 ASP 1 10.566 0.420 0.108 4 HA ASP 1 HA ASP 1 8.481 0.822 -1.956 5 HB2 ASP 1 HB3 ASP 1 10.358 -1.490 -1.464 6 HB3 ASP 1 HB2 ASP 1 8.867 -1.649 -2.387 7 H CYS 2 H CYS 2 6.775 1.110 -0.579 8 HA CYS 2 HA CYS 2 6.410 -0.795 1.599 9 HB2 CYS 2 HB3 CYS 2 5.916 1.693 1.828 10 HB3 CYS 2 HB2 CYS 2 4.515 1.413 0.797 11 H GLN 3 H GLN 3 4.655 -2.191 1.759 12 HA GLN 3 HA GLN 3 3.885 -3.305 -0.782 13 HB2 GLN 3 HB3 GLN 3 4.578 -4.724 1.113 14 HB3 GLN 3 HB2 GLN 3 3.194 -4.160 2.037 15 HG2 GLN 3 HG3 GLN 3 1.681 -5.194 0.464 16 HG3 GLN 3 HG2 GLN 3 3.036 -5.692 -0.549 17 HE21 GLN 3 HE22 GLN 3 4.405 -7.329 0.160 18 HE22 GLN 3 HE21 GLN 3 3.926 -8.444 1.400 19 HA PRO 4 HA PRO 4 -0.049 -1.184 -1.230 20 HB2 PRO 4 HB2 PRO 4 -0.479 -3.715 -2.764 21 HB3 PRO 4 HB3 PRO 4 -0.856 -2.052 -3.226 22 HG2 PRO 4 HG3 PRO 4 1.251 -3.230 -4.257 23 HG3 PRO 4 HG2 PRO 4 1.374 -1.565 -3.668 24 HD2 PRO 4 HD3 PRO 4 2.308 -4.091 -2.374 25 HD3 PRO 4 HD2 PRO 4 3.119 -2.514 -2.465 26 H CYS 5 H CYS 5 -1.638 -1.260 0.227 27 HA CYS 5 HA CYS 5 -1.945 -3.661 1.827 28 HB2 CYS 5 HB3 CYS 5 -3.286 -2.199 3.291 29 HB3 CYS 5 HB2 CYS 5 -1.652 -1.613 3.015 30 H GLY 6 H GLY 6 -3.728 -1.873 -0.560 31 HA2 GLY 6 HA3 GLY 6 -5.534 -3.512 -1.471 32 HA3 GLY 6 HA2 GLY 6 -6.200 -3.282 0.140 33 H HIS 7 H HIS 7 -5.827 -0.621 0.593 34 HA HIS 7 HA HIS 7 -7.911 0.531 -0.986 35 HB2 HIS 7 HB3 HIS 7 -7.509 1.130 1.393 36 HB3 HIS 7 HB2 HIS 7 -5.991 1.884 0.931 37 HD1 HIS 7 HD1 HIS 7 -6.510 4.279 1.471 38 HD2 HIS 7 HD2 HIS 7 -9.445 2.512 -0.883 39 HE1 HIS 7 HE1 HIS 7 -8.066 6.136 0.827 40 HE2 HIS 7 HE2 HIS 7 -9.915 5.028 -0.476 41 H ASN 8 H ASN 8 -4.443 0.774 -0.860 42 HA ASN 8 HA ASN 8 -4.011 1.107 -3.558 43 HB2 ASN 8 HB3 ASN 8 -5.044 3.374 -3.245 44 HB3 ASN 8 HB2 ASN 8 -3.759 3.761 -2.104 45 HD21 ASN 8 HD22 ASN 8 -2.938 5.439 -3.318 46 HD22 ASN 8 HD21 ASN 8 -2.114 5.195 -4.818 47 H VAL 9 H VAL 9 -2.716 2.837 -0.765 48 HA VAL 9 HA VAL 9 -0.578 0.981 -0.390 49 HB VAL 9 HB VAL 9 0.262 2.211 -2.343 50 HG11 VAL 9 HG11 VAL 9 0.150 4.658 -0.595 51 HG12 VAL 9 HG12 VAL 9 -0.862 4.334 -2.004 52 HG13 VAL 9 HG13 VAL 9 0.879 4.567 -2.199 53 HG21 VAL 9 HG21 VAL 9 2.464 2.824 -1.440 54 HG22 VAL 9 HG22 VAL 9 1.869 1.306 -0.776 55 HG23 VAL 9 HG23 VAL 9 1.792 2.779 0.191 56 H CYS 10 H CYS 10 -2.543 1.672 1.283 57 HA CYS 10 HA CYS 10 -2.042 3.960 2.888 58 HB2 CYS 10 HB3 CYS 10 -3.715 3.040 4.389 59 HB3 CYS 10 HB2 CYS 10 -4.241 2.842 2.721 60 H CYS 11 H CYS 11 -0.895 0.682 2.940 61 HA CYS 11 HA CYS 11 0.677 -0.414 4.137 62 HB2 CYS 11 HB3 CYS 11 1.569 2.390 4.843 63 HB3 CYS 11 HB2 CYS 11 2.509 0.927 5.127 Start of MODEL 13 1 H1 ASP 1 H1 ASP 1 9.348 2.952 0.604 2 H2 ASP 1 H2 ASP 1 7.996 3.826 0.082 3 H3 ASP 1 H3 ASP 1 9.371 3.725 -0.907 4 HA ASP 1 HA ASP 1 7.581 2.288 -1.676 5 HB2 ASP 1 HB3 ASP 1 8.907 0.214 -1.833 6 HB3 ASP 1 HB2 ASP 1 9.891 1.643 -2.145 7 H CYS 2 H CYS 2 6.126 0.659 -1.284 8 HA CYS 2 HA CYS 2 6.127 -0.843 1.149 9 HB2 CYS 2 HB3 CYS 2 5.232 1.478 1.806 10 HB3 CYS 2 HB2 CYS 2 3.820 1.078 0.833 11 H GLN 3 H GLN 3 3.970 -2.118 1.289 12 HA GLN 3 HA GLN 3 3.330 -2.932 -1.461 13 HB2 GLN 3 HB3 GLN 3 3.166 -4.535 1.096 14 HB3 GLN 3 HB2 GLN 3 2.800 -5.136 -0.516 15 HG2 GLN 3 HG3 GLN 3 5.476 -4.200 0.484 16 HG3 GLN 3 HG2 GLN 3 4.983 -5.865 0.184 17 HE21 GLN 3 HE22 GLN 3 7.189 -4.345 -0.945 18 HE22 GLN 3 HE21 GLN 3 6.964 -4.362 -2.659 19 HA PRO 4 HA PRO 4 -0.689 -1.077 -0.939 20 HB2 PRO 4 HB2 PRO 4 -1.211 -3.207 -2.978 21 HB3 PRO 4 HB3 PRO 4 -1.713 -1.514 -2.984 22 HG2 PRO 4 HG3 PRO 4 0.310 -2.264 -4.473 23 HG3 PRO 4 HG2 PRO 4 0.434 -0.783 -3.511 24 HD2 PRO 4 HD3 PRO 4 1.614 -3.475 -2.991 25 HD3 PRO 4 HD2 PRO 4 2.332 -1.869 -2.745 26 H CYS 5 H CYS 5 -1.952 -1.565 0.752 27 HA CYS 5 HA CYS 5 -2.488 -4.377 1.358 28 HB2 CYS 5 HB3 CYS 5 -3.058 -3.494 3.637 29 HB3 CYS 5 HB2 CYS 5 -1.371 -3.431 3.173 30 H GLY 6 H GLY 6 -4.122 -3.245 -0.632 31 HA2 GLY 6 HA3 GLY 6 -6.395 -4.048 -0.825 32 HA3 GLY 6 HA2 GLY 6 -6.643 -3.569 0.843 33 H HIS 7 H HIS 7 -4.962 -1.164 -0.741 34 HA HIS 7 HA HIS 7 -7.397 0.199 -1.616 35 HB2 HIS 7 HB3 HIS 7 -5.442 1.362 0.384 36 HB3 HIS 7 HB2 HIS 7 -6.750 2.260 -0.382 37 HD1 HIS 7 HD1 HIS 7 -6.067 -0.277 2.275 38 HD2 HIS 7 HD2 HIS 7 -9.329 1.676 0.595 39 HE1 HIS 7 HE1 HIS 7 -7.998 -0.750 3.805 40 HE2 HIS 7 HE2 HIS 7 -9.923 0.558 2.858 41 H ASN 8 H ASN 8 -4.034 1.175 -1.024 42 HA ASN 8 HA ASN 8 -3.309 0.981 -3.784 43 HB2 ASN 8 HB3 ASN 8 -4.584 3.122 -3.806 44 HB3 ASN 8 HB2 ASN 8 -3.498 3.757 -2.573 45 HD21 ASN 8 HD22 ASN 8 -2.711 5.400 -3.797 46 HD22 ASN 8 HD21 ASN 8 -1.687 5.157 -5.174 47 H VAL 9 H VAL 9 -2.603 2.686 -0.773 48 HA VAL 9 HA VAL 9 -0.189 1.212 -0.348 49 HB VAL 9 HB VAL 9 0.640 2.859 -1.968 50 HG11 VAL 9 HG11 VAL 9 0.756 5.253 -1.385 51 HG12 VAL 9 HG12 VAL 9 -0.288 4.941 0.001 52 HG13 VAL 9 HG13 VAL 9 -0.895 4.680 -1.633 53 HG21 VAL 9 HG21 VAL 9 2.167 2.052 -0.267 54 HG22 VAL 9 HG22 VAL 9 1.662 3.339 0.826 55 HG23 VAL 9 HG23 VAL 9 2.522 3.734 -0.660 56 H CYS 10 H CYS 10 -2.311 1.121 1.075 57 HA CYS 10 HA CYS 10 -2.893 3.250 2.836 58 HB2 CYS 10 HB3 CYS 10 -4.145 1.264 3.993 59 HB3 CYS 10 HB2 CYS 10 -4.636 1.863 2.419 60 H CYS 11 H CYS 11 -0.506 0.897 2.913 61 HA CYS 11 HA CYS 11 -0.212 0.535 5.700 62 HB2 CYS 11 HB3 CYS 11 2.141 -0.212 5.005 63 HB3 CYS 11 HB2 CYS 11 0.769 -1.114 4.359 Start of MODEL 14 1 H1 ASP 1 H1 ASP 1 9.977 1.619 -2.083 2 H2 ASP 1 H2 ASP 1 8.768 0.452 -1.846 3 H3 ASP 1 H3 ASP 1 10.033 0.608 -0.727 4 HA ASP 1 HA ASP 1 9.285 2.782 -0.085 5 HB2 ASP 1 HB3 ASP 1 8.318 3.376 -2.308 6 HB3 ASP 1 HB2 ASP 1 6.979 2.280 -1.983 7 H CYS 2 H CYS 2 6.599 0.656 -1.029 8 HA CYS 2 HA CYS 2 6.416 -0.660 1.468 9 HB2 CYS 2 HB3 CYS 2 5.544 1.635 2.076 10 HB3 CYS 2 HB2 CYS 2 4.236 1.371 0.928 11 H GLN 3 H GLN 3 4.324 -1.988 1.505 12 HA GLN 3 HA GLN 3 3.842 -2.854 -1.265 13 HB2 GLN 3 HB3 GLN 3 3.313 -5.052 -0.307 14 HB3 GLN 3 HB2 GLN 3 4.937 -4.527 0.108 15 HG2 GLN 3 HG3 GLN 3 3.977 -3.756 2.315 16 HG3 GLN 3 HG2 GLN 3 2.511 -4.630 1.867 17 HE21 GLN 3 HE22 GLN 3 2.566 -6.882 1.728 18 HE22 GLN 3 HE21 GLN 3 3.854 -7.815 2.422 19 HA PRO 4 HA PRO 4 -0.372 -1.639 -1.404 20 HB2 PRO 4 HB2 PRO 4 -0.584 -4.397 -2.552 21 HB3 PRO 4 HB3 PRO 4 -1.278 -2.889 -3.155 22 HG2 PRO 4 HG3 PRO 4 0.876 -3.876 -4.287 23 HG3 PRO 4 HG2 PRO 4 0.789 -2.145 -3.929 24 HD2 PRO 4 HD3 PRO 4 2.279 -4.286 -2.495 25 HD3 PRO 4 HD2 PRO 4 2.758 -2.611 -2.816 26 H CYS 5 H CYS 5 -2.012 -1.759 -0.037 27 HA CYS 5 HA CYS 5 -2.108 -3.985 1.876 28 HB2 CYS 5 HB3 CYS 5 -3.272 -2.379 3.331 29 HB3 CYS 5 HB2 CYS 5 -1.659 -1.844 2.874 30 H GLY 6 H GLY 6 -3.850 -2.420 -0.630 31 HA2 GLY 6 HA3 GLY 6 -5.896 -3.926 -1.188 32 HA3 GLY 6 HA2 GLY 6 -6.429 -3.373 0.397 33 H HIS 7 H HIS 7 -5.686 -0.775 0.437 34 HA HIS 7 HA HIS 7 -7.597 0.472 -1.293 35 HB2 HIS 7 HB3 HIS 7 -6.993 1.261 1.037 36 HB3 HIS 7 HB2 HIS 7 -5.463 1.828 0.381 37 HD1 HIS 7 HD1 HIS 7 -8.907 2.820 0.946 38 HD2 HIS 7 HD2 HIS 7 -5.823 3.969 -1.600 39 HE1 HIS 7 HE1 HIS 7 -9.551 5.096 0.078 40 HE2 HIS 7 HE2 HIS 7 -7.725 5.723 -1.547 41 H ASN 8 H ASN 8 -4.109 0.914 -0.906 42 HA ASN 8 HA ASN 8 -3.529 0.475 -3.642 43 HB2 ASN 8 HB3 ASN 8 -4.412 2.777 -3.873 44 HB3 ASN 8 HB2 ASN 8 -3.248 3.338 -2.675 45 HD21 ASN 8 HD22 ASN 8 -2.273 4.750 -4.109 46 HD22 ASN 8 HD21 ASN 8 -1.268 4.197 -5.413 47 H VAL 9 H VAL 9 -2.334 2.430 -0.927 48 HA VAL 9 HA VAL 9 -0.258 0.543 -0.356 49 HB VAL 9 HB VAL 9 0.753 1.699 -2.265 50 HG11 VAL 9 HG11 VAL 9 1.373 4.060 -2.152 51 HG12 VAL 9 HG12 VAL 9 0.492 4.212 -0.633 52 HG13 VAL 9 HG13 VAL 9 -0.377 3.835 -2.120 53 HG21 VAL 9 HG21 VAL 9 2.874 2.356 -1.219 54 HG22 VAL 9 HG22 VAL 9 2.225 0.864 -0.541 55 HG23 VAL 9 HG23 VAL 9 2.077 2.375 0.354 56 H CYS 10 H CYS 10 -2.229 1.184 1.250 57 HA CYS 10 HA CYS 10 -1.656 3.480 2.900 58 HB2 CYS 10 HB3 CYS 10 -3.580 2.807 4.189 59 HB3 CYS 10 HB2 CYS 10 -3.961 2.641 2.482 60 H CYS 11 H CYS 11 -0.679 0.244 2.740 61 HA CYS 11 HA CYS 11 0.777 -1.020 3.926 62 HB2 CYS 11 HB3 CYS 11 1.385 1.514 5.468 63 HB3 CYS 11 HB2 CYS 11 2.401 0.080 5.348 Start of MODEL 15 1 H1 ASP 1 H1 ASP 1 9.911 2.779 -0.656 2 H2 ASP 1 H2 ASP 1 8.720 3.906 -0.227 3 H3 ASP 1 H3 ASP 1 9.397 3.936 -1.782 4 HA ASP 1 HA ASP 1 7.227 2.973 -1.890 5 HB2 ASP 1 HB3 ASP 1 9.499 1.008 -2.216 6 HB3 ASP 1 HB2 ASP 1 7.854 0.675 -2.751 7 H CYS 2 H CYS 2 6.033 0.839 -1.461 8 HA CYS 2 HA CYS 2 6.508 -0.359 1.107 9 HB2 CYS 2 HB3 CYS 2 5.552 1.914 1.644 10 HB3 CYS 2 HB2 CYS 2 4.085 1.433 0.803 11 H GLN 3 H GLN 3 4.190 -1.500 1.695 12 HA GLN 3 HA GLN 3 3.730 -3.183 -0.645 13 HB2 GLN 3 HB3 GLN 3 2.988 -3.572 2.262 14 HB3 GLN 3 HB2 GLN 3 2.683 -4.737 0.983 15 HG2 GLN 3 HG3 GLN 3 5.373 -3.792 1.939 16 HG3 GLN 3 HG2 GLN 3 4.634 -5.361 2.260 17 HE21 GLN 3 HE22 GLN 3 4.482 -6.879 0.575 18 HE22 GLN 3 HE21 GLN 3 5.434 -6.732 -0.874 19 HA PRO 4 HA PRO 4 -0.330 -1.409 -1.458 20 HB2 PRO 4 HB2 PRO 4 -0.507 -4.094 -2.750 21 HB3 PRO 4 HB3 PRO 4 -0.963 -2.514 -3.391 22 HG2 PRO 4 HG3 PRO 4 1.259 -3.647 -4.214 23 HG3 PRO 4 HG2 PRO 4 1.249 -1.928 -3.793 24 HD2 PRO 4 HD3 PRO 4 2.253 -4.248 -2.189 25 HD3 PRO 4 HD2 PRO 4 3.001 -2.655 -2.442 26 H CYS 5 H CYS 5 -1.776 -1.459 0.128 27 HA CYS 5 HA CYS 5 -1.947 -3.777 1.863 28 HB2 CYS 5 HB3 CYS 5 -3.219 -2.245 3.317 29 HB3 CYS 5 HB2 CYS 5 -1.612 -1.659 2.911 30 H GLY 6 H GLY 6 -3.823 -2.242 -0.599 31 HA2 GLY 6 HA3 GLY 6 -5.770 -3.876 -1.166 32 HA3 GLY 6 HA2 GLY 6 -6.296 -3.417 0.448 33 H HIS 7 H HIS 7 -5.370 -0.706 0.266 34 HA HIS 7 HA HIS 7 -7.512 0.409 -1.336 35 HB2 HIS 7 HB3 HIS 7 -5.478 1.763 0.456 36 HB3 HIS 7 HB2 HIS 7 -6.817 2.582 -0.342 37 HD1 HIS 7 HD1 HIS 7 -6.577 2.642 2.725 38 HD2 HIS 7 HD2 HIS 7 -8.787 -0.181 0.610 39 HE1 HIS 7 HE1 HIS 7 -8.281 1.760 4.342 40 HE2 HIS 7 HE2 HIS 7 -9.515 -0.041 3.085 41 H ASN 8 H ASN 8 -4.265 1.747 -0.976 42 HA ASN 8 HA ASN 8 -3.749 1.312 -3.825 43 HB2 ASN 8 HB3 ASN 8 -3.678 3.974 -2.395 44 HB3 ASN 8 HB2 ASN 8 -2.746 3.684 -3.859 45 HD21 ASN 8 HD22 ASN 8 -5.054 5.481 -3.239 46 HD22 ASN 8 HD21 ASN 8 -6.237 5.114 -4.454 47 H VAL 9 H VAL 9 -2.437 2.655 -0.823 48 HA VAL 9 HA VAL 9 -0.437 0.703 -0.540 49 HB VAL 9 HB VAL 9 0.611 1.821 -2.444 50 HG11 VAL 9 HG11 VAL 9 -0.288 4.054 -2.204 51 HG12 VAL 9 HG12 VAL 9 1.472 4.101 -2.290 52 HG13 VAL 9 HG13 VAL 9 0.658 4.300 -0.739 53 HG21 VAL 9 HG21 VAL 9 2.044 0.791 -0.788 54 HG22 VAL 9 HG22 VAL 9 2.088 2.291 0.139 55 HG23 VAL 9 HG23 VAL 9 2.822 2.224 -1.465 56 H CYS 10 H CYS 10 -2.140 1.283 1.240 57 HA CYS 10 HA CYS 10 -1.425 3.565 2.871 58 HB2 CYS 10 HB3 CYS 10 -3.326 2.977 4.223 59 HB3 CYS 10 HB2 CYS 10 -3.784 2.839 2.531 60 H CYS 11 H CYS 11 -0.705 0.246 2.667 61 HA CYS 11 HA CYS 11 0.721 -1.118 3.775 62 HB2 CYS 11 HB3 CYS 11 1.601 1.287 5.374 63 HB3 CYS 11 HB2 CYS 11 2.518 -0.178 5.035 Start of MODEL 16 1 H1 ASP 1 H1 ASP 1 8.086 0.221 -2.946 2 H2 ASP 1 H2 ASP 1 8.547 1.726 -3.580 3 H3 ASP 1 H3 ASP 1 7.093 1.574 -2.723 4 HA ASP 1 HA ASP 1 9.811 1.213 -1.610 5 HB2 ASP 1 HB3 ASP 1 9.373 3.555 -2.027 6 HB3 ASP 1 HB2 ASP 1 7.780 3.433 -1.289 7 H CYS 2 H CYS 2 6.342 1.540 -0.885 8 HA CYS 2 HA CYS 2 6.761 -0.296 1.381 9 HB2 CYS 2 HB3 CYS 2 5.913 2.035 1.914 10 HB3 CYS 2 HB2 CYS 2 4.455 1.628 1.016 11 H GLN 3 H GLN 3 4.927 -1.802 1.749 12 HA GLN 3 HA GLN 3 4.274 -3.057 -0.754 13 HB2 GLN 3 HB3 GLN 3 4.977 -4.305 1.300 14 HB3 GLN 3 HB2 GLN 3 3.443 -3.860 2.036 15 HG2 GLN 3 HG3 GLN 3 2.254 -5.058 0.257 16 HG3 GLN 3 HG2 GLN 3 3.798 -5.513 -0.456 17 HE21 GLN 3 HE22 GLN 3 1.580 -6.041 2.150 18 HE22 GLN 3 HE21 GLN 3 2.317 -7.490 2.750 19 HA PRO 4 HA PRO 4 0.333 -1.074 -1.437 20 HB2 PRO 4 HB2 PRO 4 0.003 -3.678 -2.873 21 HB3 PRO 4 HB3 PRO 4 -0.375 -2.042 -3.425 22 HG2 PRO 4 HG3 PRO 4 1.792 -3.235 -4.299 23 HG3 PRO 4 HG2 PRO 4 1.872 -1.542 -3.781 24 HD2 PRO 4 HD3 PRO 4 2.764 -4.001 -2.330 25 HD3 PRO 4 HD2 PRO 4 3.563 -2.419 -2.452 26 H CYS 5 H CYS 5 -1.736 -1.275 -0.673 27 HA CYS 5 HA CYS 5 -2.265 -3.624 1.018 28 HB2 CYS 5 HB3 CYS 5 -3.301 -2.209 2.653 29 HB3 CYS 5 HB2 CYS 5 -1.682 -1.607 2.328 30 H GLY 6 H GLY 6 -4.840 -2.708 1.814 31 HA2 GLY 6 HA3 GLY 6 -6.515 -3.739 -0.143 32 HA3 GLY 6 HA2 GLY 6 -7.016 -2.707 1.185 33 H HIS 7 H HIS 7 -5.768 -0.320 0.535 34 HA HIS 7 HA HIS 7 -7.561 0.515 -1.586 35 HB2 HIS 7 HB3 HIS 7 -5.699 2.126 0.165 36 HB3 HIS 7 HB2 HIS 7 -6.822 2.812 -0.999 37 HD1 HIS 7 HD1 HIS 7 -6.758 3.141 2.229 38 HD2 HIS 7 HD2 HIS 7 -9.435 0.933 -0.067 39 HE1 HIS 7 HE1 HIS 7 -8.826 2.901 3.636 40 HE2 HIS 7 HE2 HIS 7 -10.395 1.480 2.281 41 H ASN 8 H ASN 8 -4.290 1.715 -1.007 42 HA ASN 8 HA ASN 8 -3.531 0.869 -3.715 43 HB2 ASN 8 HB3 ASN 8 -3.168 3.633 -2.537 44 HB3 ASN 8 HB2 ASN 8 -2.355 3.077 -3.996 45 HD21 ASN 8 HD22 ASN 8 -3.525 2.794 -5.867 46 HD22 ASN 8 HD21 ASN 8 -5.124 3.435 -6.074 47 H VAL 9 H VAL 9 -2.171 2.642 -0.945 48 HA VAL 9 HA VAL 9 -0.241 0.580 -0.445 49 HB VAL 9 HB VAL 9 0.792 1.680 -2.368 50 HG11 VAL 9 HG11 VAL 9 0.774 4.176 -0.684 51 HG12 VAL 9 HG12 VAL 9 -0.115 3.899 -2.182 52 HG13 VAL 9 HG13 VAL 9 1.646 3.979 -2.203 53 HG21 VAL 9 HG21 VAL 9 2.998 2.130 -1.378 54 HG22 VAL 9 HG22 VAL 9 2.248 0.672 -0.733 55 HG23 VAL 9 HG23 VAL 9 2.258 2.155 0.221 56 H CYS 10 H CYS 10 -2.165 1.420 1.157 57 HA CYS 10 HA CYS 10 -1.369 3.578 2.874 58 HB2 CYS 10 HB3 CYS 10 -3.267 2.882 4.242 59 HB3 CYS 10 HB2 CYS 10 -3.720 2.933 2.538 60 H CYS 11 H CYS 11 -0.820 0.193 2.690 61 HA CYS 11 HA CYS 11 0.437 -1.284 3.848 62 HB2 CYS 11 HB3 CYS 11 1.771 1.172 5.011 63 HB3 CYS 11 HB2 CYS 11 2.448 -0.451 4.923 Start of MODEL 17 1 H1 ASP 1 H1 ASP 1 9.905 1.436 -0.130 2 H2 ASP 1 H2 ASP 1 8.783 2.607 -0.624 3 H3 ASP 1 H3 ASP 1 9.946 2.039 -1.714 4 HA ASP 1 HA ASP 1 7.752 1.088 -2.131 5 HB2 ASP 1 HB3 ASP 1 10.141 -0.538 -1.443 6 HB3 ASP 1 HB2 ASP 1 8.628 -1.415 -1.650 7 H CYS 2 H CYS 2 5.900 1.054 -1.057 8 HA CYS 2 HA CYS 2 5.799 -0.519 1.434 9 HB2 CYS 2 HB3 CYS 2 5.221 1.894 1.718 10 HB3 CYS 2 HB2 CYS 2 3.890 1.678 0.583 11 H GLN 3 H GLN 3 4.317 -2.144 1.560 12 HA GLN 3 HA GLN 3 3.594 -3.312 -0.931 13 HB2 GLN 3 HB3 GLN 3 2.795 -4.142 1.860 14 HB3 GLN 3 HB2 GLN 3 2.767 -5.150 0.419 15 HG2 GLN 3 HG3 GLN 3 5.139 -5.134 0.267 16 HG3 GLN 3 HG2 GLN 3 5.268 -3.915 1.533 17 HE21 GLN 3 HE22 GLN 3 4.883 -4.504 3.672 18 HE22 GLN 3 HE21 GLN 3 4.960 -6.159 4.188 19 HA PRO 4 HA PRO 4 -0.435 -1.444 -1.513 20 HB2 PRO 4 HB2 PRO 4 -0.667 -3.981 -3.079 21 HB3 PRO 4 HB3 PRO 4 -1.101 -2.335 -3.550 22 HG2 PRO 4 HG3 PRO 4 1.099 -3.406 -4.495 23 HG3 PRO 4 HG2 PRO 4 1.117 -1.740 -3.894 24 HD2 PRO 4 HD3 PRO 4 2.101 -4.230 -2.557 25 HD3 PRO 4 HD2 PRO 4 2.858 -2.624 -2.625 26 H CYS 5 H CYS 5 -1.855 -1.626 0.086 27 HA CYS 5 HA CYS 5 -2.129 -4.122 1.532 28 HB2 CYS 5 HB3 CYS 5 -3.407 -2.669 3.111 29 HB3 CYS 5 HB2 CYS 5 -1.735 -2.200 2.848 30 H GLY 6 H GLY 6 -3.979 -2.154 -0.636 31 HA2 GLY 6 HA3 GLY 6 -5.950 -3.708 -1.439 32 HA3 GLY 6 HA2 GLY 6 -6.498 -3.360 0.198 33 H HIS 7 H HIS 7 -5.865 -0.750 0.554 34 HA HIS 7 HA HIS 7 -7.784 0.645 -1.013 35 HB2 HIS 7 HB3 HIS 7 -7.035 1.249 1.337 36 HB3 HIS 7 HB2 HIS 7 -5.545 1.858 0.629 37 HD1 HIS 7 HD1 HIS 7 -9.055 2.766 1.305 38 HD2 HIS 7 HD2 HIS 7 -5.892 4.206 -0.982 39 HE1 HIS 7 HE1 HIS 7 -9.685 5.119 0.678 40 HE2 HIS 7 HE2 HIS 7 -7.681 6.024 -0.555 41 H ASN 8 H ASN 8 -4.265 0.838 -0.837 42 HA ASN 8 HA ASN 8 -3.802 0.544 -3.567 43 HB2 ASN 8 HB3 ASN 8 -4.782 2.850 -3.722 44 HB3 ASN 8 HB2 ASN 8 -3.498 3.429 -2.663 45 HD21 ASN 8 HD22 ASN 8 -1.477 3.749 -3.478 46 HD22 ASN 8 HD21 ASN 8 -1.076 3.582 -5.154 47 H VAL 9 H VAL 9 -2.615 2.535 -0.904 48 HA VAL 9 HA VAL 9 -0.473 0.736 -0.336 49 HB VAL 9 HB VAL 9 0.478 1.900 -2.279 50 HG11 VAL 9 HG11 VAL 9 0.227 4.432 -0.665 51 HG12 VAL 9 HG12 VAL 9 -0.708 4.028 -2.104 52 HG13 VAL 9 HG13 VAL 9 1.035 4.269 -2.225 53 HG21 VAL 9 HG21 VAL 9 1.818 2.662 0.309 54 HG22 VAL 9 HG22 VAL 9 2.591 2.597 -1.273 55 HG23 VAL 9 HG23 VAL 9 1.976 1.120 -0.532 56 H CYS 10 H CYS 10 -2.406 1.258 1.276 57 HA CYS 10 HA CYS 10 -2.369 3.719 2.690 58 HB2 CYS 10 HB3 CYS 10 -3.932 2.621 4.207 59 HB3 CYS 10 HB2 CYS 10 -4.332 2.244 2.533 60 H CYS 11 H CYS 11 -0.675 0.723 3.073 61 HA CYS 11 HA CYS 11 0.975 0.012 4.445 62 HB2 CYS 11 HB3 CYS 11 1.265 2.933 5.195 63 HB3 CYS 11 HB2 CYS 11 2.458 1.668 5.459 Start of MODEL 18 1 H1 ASP 1 H1 ASP 1 8.959 2.444 -1.767 2 H2 ASP 1 H2 ASP 1 10.041 1.704 -2.836 3 H3 ASP 1 H3 ASP 1 10.136 1.377 -1.174 4 HA ASP 1 HA ASP 1 7.808 0.719 -2.873 5 HB2 ASP 1 HB3 ASP 1 10.275 -0.814 -2.209 6 HB3 ASP 1 HB2 ASP 1 8.750 -1.691 -2.272 7 H CYS 2 H CYS 2 6.171 1.029 -1.510 8 HA CYS 2 HA CYS 2 6.360 -0.251 1.135 9 HB2 CYS 2 HB3 CYS 2 5.834 2.268 0.953 10 HB3 CYS 2 HB2 CYS 2 4.263 1.765 0.339 11 H GLN 3 H GLN 3 4.958 -1.858 1.617 12 HA GLN 3 HA GLN 3 3.847 -3.347 -0.468 13 HB2 GLN 3 HB3 GLN 3 3.224 -3.474 2.486 14 HB3 GLN 3 HB2 GLN 3 2.795 -4.708 1.309 15 HG2 GLN 3 HG3 GLN 3 5.193 -5.059 0.847 16 HG3 GLN 3 HG2 GLN 3 5.581 -3.871 2.092 17 HE21 GLN 3 HE22 GLN 3 6.283 -6.673 1.933 18 HE22 GLN 3 HE21 GLN 3 5.631 -7.427 3.352 19 HA PRO 4 HA PRO 4 0.023 -1.056 -1.182 20 HB2 PRO 4 HB2 PRO 4 -0.332 -3.524 -2.816 21 HB3 PRO 4 HB3 PRO 4 -0.610 -1.839 -3.262 22 HG2 PRO 4 HG3 PRO 4 1.530 -3.070 -4.157 23 HG3 PRO 4 HG2 PRO 4 1.664 -1.425 -3.514 24 HD2 PRO 4 HD3 PRO 4 2.355 -4.021 -2.181 25 HD3 PRO 4 HD2 PRO 4 3.285 -2.505 -2.222 26 H CYS 5 H CYS 5 -1.658 -1.199 0.165 27 HA CYS 5 HA CYS 5 -2.042 -3.666 1.637 28 HB2 CYS 5 HB3 CYS 5 -3.514 -2.270 3.067 29 HB3 CYS 5 HB2 CYS 5 -1.854 -1.711 2.964 30 H GLY 6 H GLY 6 -3.990 -1.479 -0.383 31 HA2 GLY 6 HA3 GLY 6 -5.569 -3.273 -1.626 32 HA3 GLY 6 HA2 GLY 6 -6.318 -3.147 -0.044 33 H HIS 7 H HIS 7 -5.847 -0.359 0.388 34 HA HIS 7 HA HIS 7 -7.997 0.700 -1.212 35 HB2 HIS 7 HB3 HIS 7 -6.217 1.974 0.877 36 HB3 HIS 7 HB2 HIS 7 -7.489 2.850 0.030 37 HD1 HIS 7 HD1 HIS 7 -9.741 2.781 1.075 38 HD2 HIS 7 HD2 HIS 7 -7.288 -0.296 2.429 39 HE1 HIS 7 HE1 HIS 7 -11.044 1.612 2.881 40 HE2 HIS 7 HE2 HIS 7 -9.623 -0.365 3.539 41 H ASN 8 H ASN 8 -4.536 1.201 -0.955 42 HA ASN 8 HA ASN 8 -4.201 1.485 -3.731 43 HB2 ASN 8 HB3 ASN 8 -5.119 3.777 -3.242 44 HB3 ASN 8 HB2 ASN 8 -3.749 4.053 -2.174 45 HD21 ASN 8 HD22 ASN 8 -4.615 5.408 -4.650 46 HD22 ASN 8 HD21 ASN 8 -3.246 5.351 -5.717 47 H VAL 9 H VAL 9 -2.709 2.911 -0.840 48 HA VAL 9 HA VAL 9 -0.680 0.934 -0.662 49 HB VAL 9 HB VAL 9 0.170 2.145 -2.625 50 HG11 VAL 9 HG11 VAL 9 0.319 4.542 -0.813 51 HG12 VAL 9 HG12 VAL 9 -0.747 4.337 -2.202 52 HG13 VAL 9 HG13 VAL 9 0.999 4.436 -2.438 53 HG21 VAL 9 HG21 VAL 9 1.756 1.063 -1.163 54 HG22 VAL 9 HG22 VAL 9 1.853 2.503 -0.154 55 HG23 VAL 9 HG23 VAL 9 2.451 2.549 -1.813 56 H CYS 10 H CYS 10 -2.482 1.687 1.133 57 HA CYS 10 HA CYS 10 -1.811 3.925 2.724 58 HB2 CYS 10 HB3 CYS 10 -3.405 3.064 4.325 59 HB3 CYS 10 HB2 CYS 10 -4.047 2.879 2.700 60 H CYS 11 H CYS 11 -0.959 0.520 2.920 61 HA CYS 11 HA CYS 11 0.633 -0.613 4.066 62 HB2 CYS 11 HB3 CYS 11 1.825 2.126 4.551 63 HB3 CYS 11 HB2 CYS 11 2.647 0.589 4.789 Start of MODEL 19 1 H1 ASP 1 H1 ASP 1 9.038 2.488 -0.141 2 H2 ASP 1 H2 ASP 1 10.537 1.946 -0.713 3 H3 ASP 1 H3 ASP 1 10.113 1.724 0.917 4 HA ASP 1 HA ASP 1 8.842 0.447 -1.434 5 HB2 ASP 1 HB3 ASP 1 10.518 -0.667 0.827 6 HB3 ASP 1 HB2 ASP 1 9.633 -1.655 -0.326 7 H CYS 2 H CYS 2 6.822 1.381 -0.696 8 HA CYS 2 HA CYS 2 5.804 0.277 1.825 9 HB2 CYS 2 HB3 CYS 2 5.539 2.769 0.905 10 HB3 CYS 2 HB2 CYS 2 4.154 2.061 0.090 11 H GLN 3 H GLN 3 4.655 -1.542 1.770 12 HA GLN 3 HA GLN 3 4.087 -2.839 -0.707 13 HB2 GLN 3 HB3 GLN 3 4.805 -4.055 1.313 14 HB3 GLN 3 HB2 GLN 3 3.302 -3.605 2.108 15 HG2 GLN 3 HG3 GLN 3 2.028 -4.903 0.526 16 HG3 GLN 3 HG2 GLN 3 3.487 -5.275 -0.390 17 HE21 GLN 3 HE22 GLN 3 3.410 -5.190 3.104 18 HE22 GLN 3 HE21 GLN 3 3.598 -6.899 3.339 19 HA PRO 4 HA PRO 4 0.076 -1.047 -1.538 20 HB2 PRO 4 HB2 PRO 4 -0.029 -3.618 -3.056 21 HB3 PRO 4 HB3 PRO 4 -0.471 -1.991 -3.584 22 HG2 PRO 4 HG3 PRO 4 1.801 -3.041 -4.377 23 HG3 PRO 4 HG2 PRO 4 1.754 -1.361 -3.821 24 HD2 PRO 4 HD3 PRO 4 2.722 -3.796 -2.383 25 HD3 PRO 4 HD2 PRO 4 3.429 -2.167 -2.432 26 H CYS 5 H CYS 5 -1.712 -1.226 -0.383 27 HA CYS 5 HA CYS 5 -2.166 -3.695 1.111 28 HB2 CYS 5 HB3 CYS 5 -3.578 -2.270 2.570 29 HB3 CYS 5 HB2 CYS 5 -1.886 -1.809 2.531 30 H GLY 6 H GLY 6 -4.768 -1.475 0.889 31 HA2 GLY 6 HA3 GLY 6 -6.126 -3.237 -1.049 32 HA3 GLY 6 HA2 GLY 6 -6.906 -2.716 0.436 33 H HIS 7 H HIS 7 -6.040 -0.037 0.471 34 HA HIS 7 HA HIS 7 -8.017 1.041 -1.293 35 HB2 HIS 7 HB3 HIS 7 -6.044 2.428 0.536 36 HB3 HIS 7 HB2 HIS 7 -7.335 3.249 -0.338 37 HD1 HIS 7 HD1 HIS 7 -6.967 2.975 2.856 38 HD2 HIS 7 HD2 HIS 7 -9.652 0.921 0.429 39 HE1 HIS 7 HE1 HIS 7 -8.824 2.229 4.374 40 HE2 HIS 7 HE2 HIS 7 -10.311 0.802 2.928 41 H ASN 8 H ASN 8 -4.513 1.245 -1.089 42 HA ASN 8 HA ASN 8 -4.176 1.206 -3.881 43 HB2 ASN 8 HB3 ASN 8 -4.959 3.573 -3.635 44 HB3 ASN 8 HB2 ASN 8 -3.563 3.883 -2.608 45 HD21 ASN 8 HD22 ASN 8 -4.678 3.279 -5.829 46 HD22 ASN 8 HD21 ASN 8 -3.201 3.697 -6.639 47 H VAL 9 H VAL 9 -2.583 2.783 -1.115 48 HA VAL 9 HA VAL 9 -0.577 0.747 -0.940 49 HB VAL 9 HB VAL 9 0.229 1.967 -2.920 50 HG11 VAL 9 HG11 VAL 9 0.452 4.342 -1.085 51 HG12 VAL 9 HG12 VAL 9 -0.633 4.172 -2.466 52 HG13 VAL 9 HG13 VAL 9 1.111 4.244 -2.718 53 HG21 VAL 9 HG21 VAL 9 1.983 2.270 -0.488 54 HG22 VAL 9 HG22 VAL 9 2.543 2.355 -2.159 55 HG23 VAL 9 HG23 VAL 9 1.858 0.857 -1.532 56 H CYS 10 H CYS 10 -2.350 1.561 0.875 57 HA CYS 10 HA CYS 10 -1.503 3.739 2.493 58 HB2 CYS 10 HB3 CYS 10 -3.186 2.960 4.073 59 HB3 CYS 10 HB2 CYS 10 -3.831 2.949 2.435 60 H CYS 11 H CYS 11 -0.993 0.262 2.617 61 HA CYS 11 HA CYS 11 0.383 -1.067 3.816 62 HB2 CYS 11 HB3 CYS 11 1.888 1.462 4.531 63 HB3 CYS 11 HB2 CYS 11 2.507 -0.188 4.557 Start of MODEL 20 1 H1 ASP 1 H1 ASP 1 8.405 3.250 -2.521 2 H2 ASP 1 H2 ASP 1 8.807 2.521 -1.049 3 H3 ASP 1 H3 ASP 1 7.240 3.121 -1.299 4 HA ASP 1 HA ASP 1 6.892 1.490 -3.058 5 HB2 ASP 1 HB3 ASP 1 8.513 -0.359 -3.289 6 HB3 ASP 1 HB2 ASP 1 9.243 1.188 -3.705 7 H CYS 2 H CYS 2 5.862 2.012 -0.606 8 HA CYS 2 HA CYS 2 6.141 -0.183 1.204 9 HB2 CYS 2 HB3 CYS 2 5.405 2.122 1.859 10 HB3 CYS 2 HB2 CYS 2 3.888 1.830 1.016 11 H GLN 3 H GLN 3 4.590 -1.803 1.636 12 HA GLN 3 HA GLN 3 3.722 -3.046 -0.761 13 HB2 GLN 3 HB3 GLN 3 3.137 -3.857 2.088 14 HB3 GLN 3 HB2 GLN 3 3.026 -4.881 0.664 15 HG2 GLN 3 HG3 GLN 3 5.506 -3.739 1.916 16 HG3 GLN 3 HG2 GLN 3 5.039 -5.432 1.779 17 HE21 GLN 3 HE22 GLN 3 5.190 -6.461 -0.229 18 HE22 GLN 3 HE21 GLN 3 6.189 -5.822 -1.500 19 HA PRO 4 HA PRO 4 -0.365 -1.335 -1.220 20 HB2 PRO 4 HB2 PRO 4 -0.591 -3.922 -2.691 21 HB3 PRO 4 HB3 PRO 4 -1.076 -2.302 -3.199 22 HG2 PRO 4 HG3 PRO 4 1.116 -3.367 -4.179 23 HG3 PRO 4 HG2 PRO 4 1.116 -1.678 -3.642 24 HD2 PRO 4 HD3 PRO 4 2.195 -4.098 -2.255 25 HD3 PRO 4 HD2 PRO 4 2.914 -2.480 -2.406 26 H CYS 5 H CYS 5 -1.867 -1.477 0.281 27 HA CYS 5 HA CYS 5 -2.094 -3.883 1.897 28 HB2 CYS 5 HB3 CYS 5 -3.409 -2.383 3.379 29 HB3 CYS 5 HB2 CYS 5 -1.751 -1.861 3.094 30 H GLY 6 H GLY 6 -3.981 -1.987 -0.347 31 HA2 GLY 6 HA3 GLY 6 -5.970 -3.612 -1.036 32 HA3 GLY 6 HA2 GLY 6 -6.492 -3.126 0.572 33 H HIS 7 H HIS 7 -5.731 -0.515 0.681 34 HA HIS 7 HA HIS 7 -7.605 0.814 -1.022 35 HB2 HIS 7 HB3 HIS 7 -5.442 1.846 0.823 36 HB3 HIS 7 HB2 HIS 7 -6.482 2.912 -0.111 37 HD1 HIS 7 HD1 HIS 7 -7.293 3.880 2.184 38 HD2 HIS 7 HD2 HIS 7 -8.281 -0.106 1.513 39 HE1 HIS 7 HE1 HIS 7 -9.052 3.315 3.894 40 HE2 HIS 7 HE2 HIS 7 -9.528 0.862 3.567 41 H ASN 8 H ASN 8 -4.151 1.444 -0.670 42 HA ASN 8 HA ASN 8 -3.586 0.739 -3.389 43 HB2 ASN 8 HB3 ASN 8 -4.382 3.110 -3.600 44 HB3 ASN 8 HB2 ASN 8 -3.076 3.597 -2.521 45 HD21 ASN 8 HD22 ASN 8 -3.892 2.370 -5.673 46 HD22 ASN 8 HD21 ASN 8 -2.350 2.679 -6.412 47 H VAL 9 H VAL 9 -2.275 2.775 -0.797 48 HA VAL 9 HA VAL 9 -0.200 0.833 -0.208 49 HB VAL 9 HB VAL 9 1.586 2.611 -0.315 50 HG11 VAL 9 HG11 VAL 9 0.398 1.712 -2.932 51 HG12 VAL 9 HG12 VAL 9 1.527 0.799 -1.929 52 HG13 VAL 9 HG13 VAL 9 2.044 2.300 -2.703 53 HG21 VAL 9 HG21 VAL 9 1.256 4.470 -1.887 54 HG22 VAL 9 HG22 VAL 9 0.150 4.569 -0.516 55 HG23 VAL 9 HG23 VAL 9 -0.432 3.994 -2.078 56 H CYS 10 H CYS 10 -2.308 1.471 1.329 57 HA CYS 10 HA CYS 10 -1.952 3.777 2.934 58 HB2 CYS 10 HB3 CYS 10 -3.763 2.938 4.272 59 HB3 CYS 10 HB2 CYS 10 -4.125 2.627 2.576 60 H CYS 11 H CYS 11 -1.049 0.406 3.304 61 HA CYS 11 HA CYS 11 0.443 -0.660 4.622 62 HB2 CYS 11 HB3 CYS 11 1.496 2.046 5.448 63 HB3 CYS 11 HB2 CYS 11 2.365 0.515 5.389